(12aZ,20Z,66Z)-1a,6,9,32,35,40a,41a,42,44a,45,45a,49a,52,52a,53a,55,56a,57a-octadecazapentacosacyclo[134.2.2.24,7.28,11.230,33.234,37.240,43.244,47.250,53.254,57.276,79.280,83.286,89.290,93.296,99.2100,103.2122,125.2126,129.2132,135.012,17.024,29.058,63.070,75.0104,109.0116,121]tetraheptacontahecta-a(1a),1(39a),2a(3a),4,4a(5a),6,6a(7a),8,8a(9a),10,12,12a(13a),14,16,16a(17a),18a(19a),20,20a(21a),22a(46a),23a(24a),24,25a(45a),26,26a(44a),27a(28a),28,29a(43a),30,32,32a(42a),33a(34a),34,35a(41a),36,36a(40a),37a(38a),40,42,44,46,47a(48a),49a(99),50,50a(96),51a(93),52,52a(90),53a(89),54,54a(86),55a(83),56,56a(80),57a(79),58,58a(76),59a(60a),60,61a(62a),62,63a(64a),65a(66a),66,67a(68a),69a(70a),70,71a(72a),72,73a(74a),74,77,81,87,91,97-pentaheptacontaene

C156H132N18 — CID 77054838

About (12aZ,20Z,66Z)-1a,6,9,32,35,40a,41a,42,44a,45,45a,49a,52,52a,53a,55,56a,57a-octadecazapentacosacyclo[134.2.2.24,7.28,11.230,33.234,37.240,43.244,47.250,53.254,57.276,79.280,83.286,89.290,93.296,99.2100,103.2122,125.2126,129.2132,135.012,17.024,29.058,63.070,75.0104,109.0116,121]tetraheptacontahecta-a(1a),1(39a),2a(3a),4,4a(5a),6,6a(7a),8,8a(9a),10,12,12a(13a),14,16,16a(17a),18a(19a),20,20a(21a),22a(46a),23a(24a),24,25a(45a),26,26a(44a),27a(28a),28,29a(43a),30,32,32a(42a),33a(34a),34,35a(41a),36,36a(40a),37a(38a),40,42,44,46,47a(48a),49a(99),50,50a(96),51a(93),52,52a(90),53a(89),54,54a(86),55a(83),56,56a(80),57a(79),58,58a(76),59a(60a),60,61a(62a),62,63a(64a),65a(66a),66,67a(68a),69a(70a),70,71a(72a),72,73a(74a),74,77,81,87,91,97-pentaheptacontaene

(12aZ,20Z,66Z)-1a,6,9,32,35,40a,41a,42,44a,45,45a,49a,52,52a,53a,55,56a,57a-octadecazapentacosacyclo[134.2.2.24,7.28,11.230,33.234,37.240,43.244,47.250,53.254,57.276,79.280,83.286,89.290,93.296,99.2100,103.2122,125.2126,129.2132,135.012,17.024,29.058,63.070,75.0104,109.0116,121]tetraheptacontahecta-a(1a),1(39a),2a(3a),4,4a(5a),6,6a(7a),8,8a(9a),10,12,12a(13a),14,16,16a(17a),18a(19a),20,20a(21a),22a(46a),23a(24a),24,25a(45a),26,26a(44a),27a(28a),28,29a(43a),30,32,32a(42a),33a(34a),34,35a(41a),36,36a(40a),37a(38a),40,42,44,46,47a(48a),49a(99),50,50a(96),51a(93),52,52a(90),53a(89),54,54a(86),55a(83),56,56a(80),57a(79),58,58a(76),59a(60a),60,61a(62a),62,63a(64a),65a(66a),66,67a(68a),69a(70a),70,71a(72a),72,73a(74a),74,77,81,87,91,97-pentaheptacontaene (PubChem CID 77054838) has the molecular formula C156H132N18 and a molecular weight of 2258.90 g/mol. Its IUPAC name is (12aZ,20Z,66Z)-1a,6,9,32,35,40a,41a,42,44a,45,45a,49a,52,52a,53a,55,56a,57a-octadecazapentacosacyclo[134.2.2.24,7.28,11.230,33.234,37.240,43.244,47.250,53.254,57.276,79.280,83.286,89.290,93.296,99.2100,103.2122,125.2126,129.2132,135.012,17.024,29.058,63.070,75.0104,109.0116,121]tetraheptacontahecta-a(1a),1(39a),2a(3a),4,4a(5a),6,6a(7a),8,8a(9a),10,12,12a(13a),14,16,16a(17a),18a(19a),20,20a(21a),22a(46a),23a(24a),24,25a(45a),26,26a(44a),27a(28a),28,29a(43a),30,32,32a(42a),33a(34a),34,35a(41a),36,36a(40a),37a(38a),40,42,44,46,47a(48a),49a(99),50,50a(96),51a(93),52,52a(90),53a(89),54,54a(86),55a(83),56,56a(80),57a(79),58,58a(76),59a(60a),60,61a(62a),62,63a(64a),65a(66a),66,67a(68a),69a(70a),70,71a(72a),72,73a(74a),74,77,81,87,91,97-pentaheptacontaene.

Molecular Properties

• Compound Name: (12aZ,20Z,66Z)-1a,6,9,32,35,40a,41a,42,44a,45,45a,49a,52,52a,53a,55,56a,57a-octadecazapentacosacyclo[134.2.2.24,7.28,11.230,33.234,37.240,43.244,47.250,53.254,57.276,79.280,83.286,89.290,93.296,99.2100,103.2122,125.2126,129.2132,135.012,17.024,29.058,63.070,75.0104,109.0116,121]tetraheptacontahecta-a(1a),1(39a),2a(3a),4,4a(5a),6,6a(7a),8,8a(9a),10,12,12a(13a),14,16,16a(17a),18a(19a),20,20a(21a),22a(46a),23a(24a),24,25a(45a),26,26a(44a),27a(28a),28,29a(43a),30,32,32a(42a),33a(34a),34,35a(41a),36,36a(40a),37a(38a),40,42,44,46,47a(48a),49a(99),50,50a(96),51a(93),52,52a(90),53a(89),54,54a(86),55a(83),56,56a(80),57a(79),58,58a(76),59a(60a),60,61a(62a),62,63a(64a),65a(66a),66,67a(68a),69a(70a),70,71a(72a),72,73a(74a),74,77,81,87,91,97-pentaheptacontaene
• PubChem CID: 77054838
• Molecular Formula: C156H132N18
• Molecular Weight: 2258.90 g/mol
• Exact Mass: 2257.09
• IUPAC Name: (12aZ,20Z,66Z)-1a,6,9,32,35,40a,41a,42,44a,45,45a,49a,52,52a,53a,55,56a,57a-octadecazapentacosacyclo[134.2.2.24,7.28,11.230,33.234,37.240,43.244,47.250,53.254,57.276,79.280,83.286,89.290,93.296,99.2100,103.2122,125.2126,129.2132,135.012,17.024,29.058,63.070,75.0104,109.0116,121]tetraheptacontahecta-a(1a),1(39a),2a(3a),4,4a(5a),6,6a(7a),8,8a(9a),10,12,12a(13a),14,16,16a(17a),18a(19a),20,20a(21a),22a(46a),23a(24a),24,25a(45a),26,26a(44a),27a(28a),28,29a(43a),30,32,32a(42a),33a(34a),34,35a(41a),36,36a(40a),37a(38a),40,42,44,46,47a(48a),49a(99),50,50a(96),51a(93),52,52a(90),53a(89),54,54a(86),55a(83),56,56a(80),57a(79),58,58a(76),59a(60a),60,61a(62a),62,63a(64a),65a(66a),66,67a(68a),69a(70a),70,71a(72a),72,73a(74a),74,77,81,87,91,97-pentaheptacontaene
• SMILES: C1=C\CCc2ccccc2-c2ccc(nc2)-c2ccc(cn2)CCc2ccc(nc2)-c2ccc(cn2)CCc2ccc(nc2)-c2ccc(cn2)-c2ccccc2CC/C=C\CCc2ccccc2-c2ccc(nc2)-c2ccc(cn2)CCc2ccc(nc2)-c2ccc(cn2)CCc2ccc(nc2)-c2ccc(cn2)-c2ccccc2CC/C=C\CCc2ccccc2-c2ccc(nc2)-c2ccc(cn2)CCc2ccc(nc2)-c2ccc(cn2)CCc2ccc(nc2)-c2ccc(cn2)-c2ccccc2CC/1
• InChI: InChI=1S/C156H132N18/c1-2-8-26-122-32-14-20-38-134(122)128-68-86-152(170-104-128)146-80-62-116(98-164-146)50-44-110-56-74-140(158-92-110)142-76-58-112(94-160-142)46-52-118-64-82-148(166-100-118)154-88-70-130(106-172-154)136-40-22-16-34-124(136)28-10-5-6-12-30-126-36-18-24-42-138(126)132-72-90-156(174-108-132)150-84-66-120(102-168-150)54-48-114-60-78-144(162-96-114)143-77-59-113(95-161-143)47-53-119-65-83-149(167-101-119)155-89-71-131(107-173-155)137-41-23-17-35-125(137)29-11-4-3-9-27-123-33-15-21-39-135(123)129-69-87-153(171-105-129)147-81-63-117(99-165-147)51-45-111-57-75-141(159-93-111)139-73-55-109(91-157-139)43-49-115-61-79-145(163-97-115)151-85-67-127(103-169-151)133-37-19-13-31-121(133)25-7-1/h1-6,13-24,31-42,55-108H,7-12,25-30,43-54H2/b2-1-,4-3-,6-5-
• InChIKey: XJTHVVZEAZPYDJ-SQCKSILFSA-N
• XLogP: 34.19
• TPSA: 232.02 Ų
• H-Bond Acceptors: 18
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2258.90
LogP ≤ 5	34.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (12aZ,20Z,66Z)-1a,6,9,32,35,40a,41a,42,44a,45,45a,49a,52,52a,53a,55,56a,57a-octadecazapentacosacyclo[134.2.2.24,7.28,11.230,33.234,37.240,43.244,47.250,53.254,57.276,79.280,83.286,89.290,93.296,99.2100,103.2122,125.2126,129.2132,135.012,17.024,29.058,63.070,75.0104,109.0116,121]tetraheptacontahecta-a(1a),1(39a),2a(3a),4,4a(5a),6,6a(7a),8,8a(9a),10,12,12a(13a),14,16,16a(17a),18a(19a),20,20a(21a),22a(46a),23a(24a),24,25a(45a),26,26a(44a),27a(28a),28,29a(43a),30,32,32a(42a),33a(34a),34,35a(41a),36,36a(40a),37a(38a),40,42,44,46,47a(48a),49a(99),50,50a(96),51a(93),52,52a(90),53a(89),54,54a(86),55a(83),56,56a(80),57a(79),58,58a(76),59a(60a),60,61a(62a),62,63a(64a),65a(66a),66,67a(68a),69a(70a),70,71a(72a),72,73a(74a),74,77,81,87,91,97-pentaheptacontaene?

The IUPAC name of (12aZ,20Z,66Z)-1a,6,9,32,35,40a,41a,42,44a,45,45a,49a,52,52a,53a,55,56a,57a-octadecazapentacosacyclo[134.2.2.24,7.28,11.230,33.234,37.240,43.244,47.250,53.254,57.276,79.280,83.286,89.290,93.296,99.2100,103.2122,125.2126,129.2132,135.012,17.024,29.058,63.070,75.0104,109.0116,121]tetraheptacontahecta-a(1a),1(39a),2a(3a),4,4a(5a),6,6a(7a),8,8a(9a),10,12,12a(13a),14,16,16a(17a),18a(19a),20,20a(21a),22a(46a),23a(24a),24,25a(45a),26,26a(44a),27a(28a),28,29a(43a),30,32,32a(42a),33a(34a),34,35a(41a),36,36a(40a),37a(38a),40,42,44,46,47a(48a),49a(99),50,50a(96),51a(93),52,52a(90),53a(89),54,54a(86),55a(83),56,56a(80),57a(79),58,58a(76),59a(60a),60,61a(62a),62,63a(64a),65a(66a),66,67a(68a),69a(70a),70,71a(72a),72,73a(74a),74,77,81,87,91,97-pentaheptacontaene (CID 77054838) is (12aZ,20Z,66Z)-1a,6,9,32,35,40a,41a,42,44a,45,45a,49a,52,52a,53a,55,56a,57a-octadecazapentacosacyclo[134.2.2.24,7.28,11.230,33.234,37.240,43.244,47.250,53.254,57.276,79.280,83.286,89.290,93.296,99.2100,103.2122,125.2126,129.2132,135.012,17.024,29.058,63.070,75.0104,109.0116,121]tetraheptacontahecta-a(1a),1(39a),2a(3a),4,4a(5a),6,6a(7a),8,8a(9a),10,12,12a(13a),14,16,16a(17a),18a(19a),20,20a(21a),22a(46a),23a(24a),24,25a(45a),26,26a(44a),27a(28a),28,29a(43a),30,32,32a(42a),33a(34a),34,35a(41a),36,36a(40a),37a(38a),40,42,44,46,47a(48a),49a(99),50,50a(96),51a(93),52,52a(90),53a(89),54,54a(86),55a(83),56,56a(80),57a(79),58,58a(76),59a(60a),60,61a(62a),62,63a(64a),65a(66a),66,67a(68a),69a(70a),70,71a(72a),72,73a(74a),74,77,81,87,91,97-pentaheptacontaene.

What is the SMILES notation for (12aZ,20Z,66Z)-1a,6,9,32,35,40a,41a,42,44a,45,45a,49a,52,52a,53a,55,56a,57a-octadecazapentacosacyclo[134.2.2.24,7.28,11.230,33.234,37.240,43.244,47.250,53.254,57.276,79.280,83.286,89.290,93.296,99.2100,103.2122,125.2126,129.2132,135.012,17.024,29.058,63.070,75.0104,109.0116,121]tetraheptacontahecta-a(1a),1(39a),2a(3a),4,4a(5a),6,6a(7a),8,8a(9a),10,12,12a(13a),14,16,16a(17a),18a(19a),20,20a(21a),22a(46a),23a(24a),24,25a(45a),26,26a(44a),27a(28a),28,29a(43a),30,32,32a(42a),33a(34a),34,35a(41a),36,36a(40a),37a(38a),40,42,44,46,47a(48a),49a(99),50,50a(96),51a(93),52,52a(90),53a(89),54,54a(86),55a(83),56,56a(80),57a(79),58,58a(76),59a(60a),60,61a(62a),62,63a(64a),65a(66a),66,67a(68a),69a(70a),70,71a(72a),72,73a(74a),74,77,81,87,91,97-pentaheptacontaene?

The canonical SMILES for (12aZ,20Z,66Z)-1a,6,9,32,35,40a,41a,42,44a,45,45a,49a,52,52a,53a,55,56a,57a-octadecazapentacosacyclo[134.2.2.24,7.28,11.230,33.234,37.240,43.244,47.250,53.254,57.276,79.280,83.286,89.290,93.296,99.2100,103.2122,125.2126,129.2132,135.012,17.024,29.058,63.070,75.0104,109.0116,121]tetraheptacontahecta-a(1a),1(39a),2a(3a),4,4a(5a),6,6a(7a),8,8a(9a),10,12,12a(13a),14,16,16a(17a),18a(19a),20,20a(21a),22a(46a),23a(24a),24,25a(45a),26,26a(44a),27a(28a),28,29a(43a),30,32,32a(42a),33a(34a),34,35a(41a),36,36a(40a),37a(38a),40,42,44,46,47a(48a),49a(99),50,50a(96),51a(93),52,52a(90),53a(89),54,54a(86),55a(83),56,56a(80),57a(79),58,58a(76),59a(60a),60,61a(62a),62,63a(64a),65a(66a),66,67a(68a),69a(70a),70,71a(72a),72,73a(74a),74,77,81,87,91,97-pentaheptacontaene is C1=C\CCc2ccccc2-c2ccc(nc2)-c2ccc(cn2)CCc2ccc(nc2)-c2ccc(cn2)CCc2ccc(nc2)-c2ccc(cn2)-c2ccccc2CC/C=C\CCc2ccccc2-c2ccc(nc2)-c2ccc(cn2)CCc2ccc(nc2)-c2ccc(cn2)CCc2ccc(nc2)-c2ccc(cn2)-c2ccccc2CC/C=C\CCc2ccccc2-c2ccc(nc2)-c2ccc(cn2)CCc2ccc(nc2)-c2ccc(cn2)CCc2ccc(nc2)-c2ccc(cn2)-c2ccccc2CC/1.

What is the InChIKey of (12aZ,20Z,66Z)-1a,6,9,32,35,40a,41a,42,44a,45,45a,49a,52,52a,53a,55,56a,57a-octadecazapentacosacyclo[134.2.2.24,7.28,11.230,33.234,37.240,43.244,47.250,53.254,57.276,79.280,83.286,89.290,93.296,99.2100,103.2122,125.2126,129.2132,135.012,17.024,29.058,63.070,75.0104,109.0116,121]tetraheptacontahecta-a(1a),1(39a),2a(3a),4,4a(5a),6,6a(7a),8,8a(9a),10,12,12a(13a),14,16,16a(17a),18a(19a),20,20a(21a),22a(46a),23a(24a),24,25a(45a),26,26a(44a),27a(28a),28,29a(43a),30,32,32a(42a),33a(34a),34,35a(41a),36,36a(40a),37a(38a),40,42,44,46,47a(48a),49a(99),50,50a(96),51a(93),52,52a(90),53a(89),54,54a(86),55a(83),56,56a(80),57a(79),58,58a(76),59a(60a),60,61a(62a),62,63a(64a),65a(66a),66,67a(68a),69a(70a),70,71a(72a),72,73a(74a),74,77,81,87,91,97-pentaheptacontaene?

The InChIKey is XJTHVVZEAZPYDJ-SQCKSILFSA-N. The full InChI is InChI=1S/C156H132N18/c1-2-8-26-122-32-14-20-38-134(122)128-68-86-152(170-104-128)146-80-62-116(98-164-146)50-44-110-56-74-140(158-92-110)142-76-58-112(94-160-142)46-52-118-64-82-148(166-100-118)154-88-70-130(106-172-154)136-40-22-16-34-124(136)28-10-5-6-12-30-126-36-18-24-42-138(126)132-72-90-156(174-108-132)150-84-66-120(102-168-150)54-48-114-60-78-144(162-96-114)143-77-59-113(95-161-143)47-53-119-65-83-149(167-101-119)155-89-71-131(107-173-155)137-41-23-17-35-125(137)29-11-4-3-9-27-123-33-15-21-39-135(123)129-69-87-153(171-105-129)147-81-63-117(99-165-147)51-45-111-57-75-141(159-93-111)139-73-55-109(91-157-139)43-49-115-61-79-145(163-97-115)151-85-67-127(103-169-151)133-37-19-13-31-121(133)25-7-1/h1-6,13-24,31-42,55-108H,7-12,25-30,43-54H2/b2-1-,4-3-,6-5-.

What are the key properties of (12aZ,20Z,66Z)-1a,6,9,32,35,40a,41a,42,44a,45,45a,49a,52,52a,53a,55,56a,57a-octadecazapentacosacyclo[134.2.2.24,7.28,11.230,33.234,37.240,43.244,47.250,53.254,57.276,79.280,83.286,89.290,93.296,99.2100,103.2122,125.2126,129.2132,135.012,17.024,29.058,63.070,75.0104,109.0116,121]tetraheptacontahecta-a(1a),1(39a),2a(3a),4,4a(5a),6,6a(7a),8,8a(9a),10,12,12a(13a),14,16,16a(17a),18a(19a),20,20a(21a),22a(46a),23a(24a),24,25a(45a),26,26a(44a),27a(28a),28,29a(43a),30,32,32a(42a),33a(34a),34,35a(41a),36,36a(40a),37a(38a),40,42,44,46,47a(48a),49a(99),50,50a(96),51a(93),52,52a(90),53a(89),54,54a(86),55a(83),56,56a(80),57a(79),58,58a(76),59a(60a),60,61a(62a),62,63a(64a),65a(66a),66,67a(68a),69a(70a),70,71a(72a),72,73a(74a),74,77,81,87,91,97-pentaheptacontaene?

(12aZ,20Z,66Z)-1a,6,9,32,35,40a,41a,42,44a,45,45a,49a,52,52a,53a,55,56a,57a-octadecazapentacosacyclo[134.2.2.24,7.28,11.230,33.234,37.240,43.244,47.250,53.254,57.276,79.280,83.286,89.290,93.296,99.2100,103.2122,125.2126,129.2132,135.012,17.024,29.058,63.070,75.0104,109.0116,121]tetraheptacontahecta-a(1a),1(39a),2a(3a),4,4a(5a),6,6a(7a),8,8a(9a),10,12,12a(13a),14,16,16a(17a),18a(19a),20,20a(21a),22a(46a),23a(24a),24,25a(45a),26,26a(44a),27a(28a),28,29a(43a),30,32,32a(42a),33a(34a),34,35a(41a),36,36a(40a),37a(38a),40,42,44,46,47a(48a),49a(99),50,50a(96),51a(93),52,52a(90),53a(89),54,54a(86),55a(83),56,56a(80),57a(79),58,58a(76),59a(60a),60,61a(62a),62,63a(64a),65a(66a),66,67a(68a),69a(70a),70,71a(72a),72,73a(74a),74,77,81,87,91,97-pentaheptacontaene has a molecular weight of 2258.90 g/mol, XLogP of 34.19, 0 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (12aZ,20Z,66Z)-1a,6,9,32,35,40a,41a,42,44a,45,45a,49a,52,52a,53a,55,56a,57a-octadecazapentacosacyclo[134.2.2.24,7.28,11.230,33.234,37.240,43.244,47.250,53.254,57.276,79.280,83.286,89.290,93.296,99.2100,103.2122,125.2126,129.2132,135.012,17.024,29.058,63.070,75.0104,109.0116,121]tetraheptacontahecta-a(1a),1(39a),2a(3a),4,4a(5a),6,6a(7a),8,8a(9a),10,12,12a(13a),14,16,16a(17a),18a(19a),20,20a(21a),22a(46a),23a(24a),24,25a(45a),26,26a(44a),27a(28a),28,29a(43a),30,32,32a(42a),33a(34a),34,35a(41a),36,36a(40a),37a(38a),40,42,44,46,47a(48a),49a(99),50,50a(96),51a(93),52,52a(90),53a(89),54,54a(86),55a(83),56,56a(80),57a(79),58,58a(76),59a(60a),60,61a(62a),62,63a(64a),65a(66a),66,67a(68a),69a(70a),70,71a(72a),72,73a(74a),74,77,81,87,91,97-pentaheptacontaene is sourced from PubChem (CID 77054838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).