7,18,29,40,51,62,68,71,74,77,80,83-dodecakis(2,4,6-trimethylphenyl)nonadecacyclo[61.3.1.12,6.15,9.18,12.113,17.116,20.119,23.124,28.127,31.130,34.135,39.138,42.141,45.146,50.149,53.152,56.157,61.160,64]tetraoctaconta-1(67),2(84),3,5,7,9(83),10,12(82),13(81),14,16,18,20(80),21,23(79),24(78),25,27,29,31(77),32,34(76),35(75),36,38(74),39,41,43,45(73),46(72),47,49(71),50,52,54,56(70),57(69),58,60(68),61,63,65-dotetracontaene

C192H168 — CID 122211763

About 7,18,29,40,51,62,68,71,74,77,80,83-dodecakis(2,4,6-trimethylphenyl)nonadecacyclo[61.3.1.12,6.15,9.18,12.113,17.116,20.119,23.124,28.127,31.130,34.135,39.138,42.141,45.146,50.149,53.152,56.157,61.160,64]tetraoctaconta-1(67),2(84),3,5,7,9(83),10,12(82),13(81),14,16,18,20(80),21,23(79),24(78),25,27,29,31(77),32,34(76),35(75),36,38(74),39,41,43,45(73),46(72),47,49(71),50,52,54,56(70),57(69),58,60(68),61,63,65-dotetracontaene

7,18,29,40,51,62,68,71,74,77,80,83-dodecakis(2,4,6-trimethylphenyl)nonadecacyclo[61.3.1.12,6.15,9.18,12.113,17.116,20.119,23.124,28.127,31.130,34.135,39.138,42.141,45.146,50.149,53.152,56.157,61.160,64]tetraoctaconta-1(67),2(84),3,5,7,9(83),10,12(82),13(81),14,16,18,20(80),21,23(79),24(78),25,27,29,31(77),32,34(76),35(75),36,38(74),39,41,43,45(73),46(72),47,49(71),50,52,54,56(70),57(69),58,60(68),61,63,65-dotetracontaene (PubChem CID 122211763) has the molecular formula C192H168 and a molecular weight of 2475.46 g/mol. Its IUPAC name is 7,18,29,40,51,62,68,71,74,77,80,83-dodecakis(2,4,6-trimethylphenyl)nonadecacyclo[61.3.1.12,6.15,9.18,12.113,17.116,20.119,23.124,28.127,31.130,34.135,39.138,42.141,45.146,50.149,53.152,56.157,61.160,64]tetraoctaconta-1(67),2(84),3,5,7,9(83),10,12(82),13(81),14,16,18,20(80),21,23(79),24(78),25,27,29,31(77),32,34(76),35(75),36,38(74),39,41,43,45(73),46(72),47,49(71),50,52,54,56(70),57(69),58,60(68),61,63,65-dotetracontaene.

Molecular Properties

• Compound Name: 7,18,29,40,51,62,68,71,74,77,80,83-dodecakis(2,4,6-trimethylphenyl)nonadecacyclo[61.3.1.12,6.15,9.18,12.113,17.116,20.119,23.124,28.127,31.130,34.135,39.138,42.141,45.146,50.149,53.152,56.157,61.160,64]tetraoctaconta-1(67),2(84),3,5,7,9(83),10,12(82),13(81),14,16,18,20(80),21,23(79),24(78),25,27,29,31(77),32,34(76),35(75),36,38(74),39,41,43,45(73),46(72),47,49(71),50,52,54,56(70),57(69),58,60(68),61,63,65-dotetracontaene
• PubChem CID: 122211763
• Molecular Formula: C192H168
• Molecular Weight: 2475.46 g/mol
• Exact Mass: 2473.31
• IUPAC Name: 7,18,29,40,51,62,68,71,74,77,80,83-dodecakis(2,4,6-trimethylphenyl)nonadecacyclo[61.3.1.12,6.15,9.18,12.113,17.116,20.119,23.124,28.127,31.130,34.135,39.138,42.141,45.146,50.149,53.152,56.157,61.160,64]tetraoctaconta-1(67),2(84),3,5,7,9(83),10,12(82),13(81),14,16,18,20(80),21,23(79),24(78),25,27,29,31(77),32,34(76),35(75),36,38(74),39,41,43,45(73),46(72),47,49(71),50,52,54,56(70),57(69),58,60(68),61,63,65-dotetracontaene
• SMILES: Cc1cc(C)c(-c2c3ccc4cc3c(-c3c(C)cc(C)cc3C)c3cc(ccc23)c2ccc3c(-c5c(C)cc(C)cc5C)c5ccc(cc5c(-c5c(C)cc(C)cc5C)c3c2)c2ccc3c(-c5c(C)cc(C)cc5C)c5ccc(cc5c(-c5c(C)cc(C)cc5C)c3c2)c2ccc3c(-c5c(C)cc(C)cc5C)c5ccc(cc5c(-c5c(C)cc(C)cc5C)c3c2)c2ccc3c(-c5c(C)cc(C)cc5C)c5ccc(cc5c(-c5c(C)cc(C)cc5C)c3c2)c2ccc3c(-c5c(C)cc(C)cc5C)c5ccc4cc5c(-c4c(C)cc(C)cc4C)c3c2)c(C)c1
• InChI: InChI=1S/C192H168/c1-97-61-109(13)169(110(14)62-97)181-145-49-37-133-85-157(145)187(175-121(25)73-103(7)74-122(175)26)158-86-134(38-50-146(158)181)136-40-52-148-160(88-136)189(177-125(29)77-105(9)78-126(177)30)162-90-138(42-54-150(162)183(148)171-113(17)65-99(3)66-114(171)18)140-44-56-152-164(92-140)191(179-129(33)81-107(11)82-130(179)34)166-94-142(46-58-154(166)185(152)173-117(21)69-101(5)70-118(173)22)144-48-60-156-168(96-144)192(180-131(35)83-108(12)84-132(180)36)167-95-143(47-59-155(167)186(156)174-119(23)71-102(6)72-120(174)24)141-45-57-153-165(93-141)190(178-127(31)79-106(10)80-128(178)32)163-91-139(43-55-151(163)184(153)172-115(19)67-100(4)68-116(172)20)137-41-53-149-161(89-137)188(176-123(27)75-104(8)76-124(176)28)159-87-135(133)39-51-147(159)182(149)170-111(15)63-98(2)64-112(170)16/h37-96H,1-36H3
• InChIKey: RELJFBATAWAEFE-UHFFFAOYSA-N
• XLogP: 55.24
• TPSA: 0.00 Ų
• Rotatable Bonds: 12
• Heavy Atoms: 192
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2475.46
LogP ≤ 5	55.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7,18,29,40,51,62,68,71,74,77,80,83-dodecakis(2,4,6-trimethylphenyl)nonadecacyclo[61.3.1.12,6.15,9.18,12.113,17.116,20.119,23.124,28.127,31.130,34.135,39.138,42.141,45.146,50.149,53.152,56.157,61.160,64]tetraoctaconta-1(67),2(84),3,5,7,9(83),10,12(82),13(81),14,16,18,20(80),21,23(79),24(78),25,27,29,31(77),32,34(76),35(75),36,38(74),39,41,43,45(73),46(72),47,49(71),50,52,54,56(70),57(69),58,60(68),61,63,65-dotetracontaene?

The IUPAC name of 7,18,29,40,51,62,68,71,74,77,80,83-dodecakis(2,4,6-trimethylphenyl)nonadecacyclo[61.3.1.12,6.15,9.18,12.113,17.116,20.119,23.124,28.127,31.130,34.135,39.138,42.141,45.146,50.149,53.152,56.157,61.160,64]tetraoctaconta-1(67),2(84),3,5,7,9(83),10,12(82),13(81),14,16,18,20(80),21,23(79),24(78),25,27,29,31(77),32,34(76),35(75),36,38(74),39,41,43,45(73),46(72),47,49(71),50,52,54,56(70),57(69),58,60(68),61,63,65-dotetracontaene (CID 122211763) is 7,18,29,40,51,62,68,71,74,77,80,83-dodecakis(2,4,6-trimethylphenyl)nonadecacyclo[61.3.1.12,6.15,9.18,12.113,17.116,20.119,23.124,28.127,31.130,34.135,39.138,42.141,45.146,50.149,53.152,56.157,61.160,64]tetraoctaconta-1(67),2(84),3,5,7,9(83),10,12(82),13(81),14,16,18,20(80),21,23(79),24(78),25,27,29,31(77),32,34(76),35(75),36,38(74),39,41,43,45(73),46(72),47,49(71),50,52,54,56(70),57(69),58,60(68),61,63,65-dotetracontaene.

What is the SMILES notation for 7,18,29,40,51,62,68,71,74,77,80,83-dodecakis(2,4,6-trimethylphenyl)nonadecacyclo[61.3.1.12,6.15,9.18,12.113,17.116,20.119,23.124,28.127,31.130,34.135,39.138,42.141,45.146,50.149,53.152,56.157,61.160,64]tetraoctaconta-1(67),2(84),3,5,7,9(83),10,12(82),13(81),14,16,18,20(80),21,23(79),24(78),25,27,29,31(77),32,34(76),35(75),36,38(74),39,41,43,45(73),46(72),47,49(71),50,52,54,56(70),57(69),58,60(68),61,63,65-dotetracontaene?

The canonical SMILES for 7,18,29,40,51,62,68,71,74,77,80,83-dodecakis(2,4,6-trimethylphenyl)nonadecacyclo[61.3.1.12,6.15,9.18,12.113,17.116,20.119,23.124,28.127,31.130,34.135,39.138,42.141,45.146,50.149,53.152,56.157,61.160,64]tetraoctaconta-1(67),2(84),3,5,7,9(83),10,12(82),13(81),14,16,18,20(80),21,23(79),24(78),25,27,29,31(77),32,34(76),35(75),36,38(74),39,41,43,45(73),46(72),47,49(71),50,52,54,56(70),57(69),58,60(68),61,63,65-dotetracontaene is Cc1cc(C)c(-c2c3ccc4cc3c(-c3c(C)cc(C)cc3C)c3cc(ccc23)c2ccc3c(-c5c(C)cc(C)cc5C)c5ccc(cc5c(-c5c(C)cc(C)cc5C)c3c2)c2ccc3c(-c5c(C)cc(C)cc5C)c5ccc(cc5c(-c5c(C)cc(C)cc5C)c3c2)c2ccc3c(-c5c(C)cc(C)cc5C)c5ccc(cc5c(-c5c(C)cc(C)cc5C)c3c2)c2ccc3c(-c5c(C)cc(C)cc5C)c5ccc(cc5c(-c5c(C)cc(C)cc5C)c3c2)c2ccc3c(-c5c(C)cc(C)cc5C)c5ccc4cc5c(-c4c(C)cc(C)cc4C)c3c2)c(C)c1.

What is the InChIKey of 7,18,29,40,51,62,68,71,74,77,80,83-dodecakis(2,4,6-trimethylphenyl)nonadecacyclo[61.3.1.12,6.15,9.18,12.113,17.116,20.119,23.124,28.127,31.130,34.135,39.138,42.141,45.146,50.149,53.152,56.157,61.160,64]tetraoctaconta-1(67),2(84),3,5,7,9(83),10,12(82),13(81),14,16,18,20(80),21,23(79),24(78),25,27,29,31(77),32,34(76),35(75),36,38(74),39,41,43,45(73),46(72),47,49(71),50,52,54,56(70),57(69),58,60(68),61,63,65-dotetracontaene?

The InChIKey is RELJFBATAWAEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C192H168/c1-97-61-109(13)169(110(14)62-97)181-145-49-37-133-85-157(145)187(175-121(25)73-103(7)74-122(175)26)158-86-134(38-50-146(158)181)136-40-52-148-160(88-136)189(177-125(29)77-105(9)78-126(177)30)162-90-138(42-54-150(162)183(148)171-113(17)65-99(3)66-114(171)18)140-44-56-152-164(92-140)191(179-129(33)81-107(11)82-130(179)34)166-94-142(46-58-154(166)185(152)173-117(21)69-101(5)70-118(173)22)144-48-60-156-168(96-144)192(180-131(35)83-108(12)84-132(180)36)167-95-143(47-59-155(167)186(156)174-119(23)71-102(6)72-120(174)24)141-45-57-153-165(93-141)190(178-127(31)79-106(10)80-128(178)32)163-91-139(43-55-151(163)184(153)172-115(19)67-100(4)68-116(172)20)137-41-53-149-161(89-137)188(176-123(27)75-104(8)76-124(176)28)159-87-135(133)39-51-147(159)182(149)170-111(15)63-98(2)64-112(170)16/h37-96H,1-36H3.

What are the key properties of 7,18,29,40,51,62,68,71,74,77,80,83-dodecakis(2,4,6-trimethylphenyl)nonadecacyclo[61.3.1.12,6.15,9.18,12.113,17.116,20.119,23.124,28.127,31.130,34.135,39.138,42.141,45.146,50.149,53.152,56.157,61.160,64]tetraoctaconta-1(67),2(84),3,5,7,9(83),10,12(82),13(81),14,16,18,20(80),21,23(79),24(78),25,27,29,31(77),32,34(76),35(75),36,38(74),39,41,43,45(73),46(72),47,49(71),50,52,54,56(70),57(69),58,60(68),61,63,65-dotetracontaene?

7,18,29,40,51,62,68,71,74,77,80,83-dodecakis(2,4,6-trimethylphenyl)nonadecacyclo[61.3.1.12,6.15,9.18,12.113,17.116,20.119,23.124,28.127,31.130,34.135,39.138,42.141,45.146,50.149,53.152,56.157,61.160,64]tetraoctaconta-1(67),2(84),3,5,7,9(83),10,12(82),13(81),14,16,18,20(80),21,23(79),24(78),25,27,29,31(77),32,34(76),35(75),36,38(74),39,41,43,45(73),46(72),47,49(71),50,52,54,56(70),57(69),58,60(68),61,63,65-dotetracontaene has a molecular weight of 2475.46 g/mol, XLogP of 55.24, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 7,18,29,40,51,62,68,71,74,77,80,83-dodecakis(2,4,6-trimethylphenyl)nonadecacyclo[61.3.1.12,6.15,9.18,12.113,17.116,20.119,23.124,28.127,31.130,34.135,39.138,42.141,45.146,50.149,53.152,56.157,61.160,64]tetraoctaconta-1(67),2(84),3,5,7,9(83),10,12(82),13(81),14,16,18,20(80),21,23(79),24(78),25,27,29,31(77),32,34(76),35(75),36,38(74),39,41,43,45(73),46(72),47,49(71),50,52,54,56(70),57(69),58,60(68),61,63,65-dotetracontaene is sourced from PubChem (CID 122211763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).