40-[1,1-bis[4-(2-phenylpropan-2-yl)phenyl]propan-2-yl]-19,51,53-trimethyl-51,53-diphenyl-25-(2-phenylpropan-2-yl)-N,N,2,46-tetrakis[4-(2-phenylpropan-2-yl)phenyl]-2,14,36,46-tetraza-33-borapentadecacyclo[52.2.2.247,50.13,7.134,45.05,33.06,14.08,13.015,32.016,29.017,22.023,28.031,36.035,43.037,42]dohexaconta-1(56),3(62),4,6,8(13),9,11,15,17(22),18,20,23(28),24,26,29,31,34(61),35(43),37(42),38,40,44,47,49,54,57,59-heptacosaen-10-amine

C174H152BN5 — CID 174094193

About 40-[1,1-bis[4-(2-phenylpropan-2-yl)phenyl]propan-2-yl]-19,51,53-trimethyl-51,53-diphenyl-25-(2-phenylpropan-2-yl)-N,N,2,46-tetrakis[4-(2-phenylpropan-2-yl)phenyl]-2,14,36,46-tetraza-33-borapentadecacyclo[52.2.2.247,50.13,7.134,45.05,33.06,14.08,13.015,32.016,29.017,22.023,28.031,36.035,43.037,42]dohexaconta-1(56),3(62),4,6,8(13),9,11,15,17(22),18,20,23(28),24,26,29,31,34(61),35(43),37(42),38,40,44,47,49,54,57,59-heptacosaen-10-amine

40-[1,1-bis[4-(2-phenylpropan-2-yl)phenyl]propan-2-yl]-19,51,53-trimethyl-51,53-diphenyl-25-(2-phenylpropan-2-yl)-N,N,2,46-tetrakis[4-(2-phenylpropan-2-yl)phenyl]-2,14,36,46-tetraza-33-borapentadecacyclo[52.2.2.247,50.13,7.134,45.05,33.06,14.08,13.015,32.016,29.017,22.023,28.031,36.035,43.037,42]dohexaconta-1(56),3(62),4,6,8(13),9,11,15,17(22),18,20,23(28),24,26,29,31,34(61),35(43),37(42),38,40,44,47,49,54,57,59-heptacosaen-10-amine (PubChem CID 174094193) has the molecular formula C174H152BN5 and a molecular weight of 2323.98 g/mol. Its IUPAC name is 40-[1,1-bis[4-(2-phenylpropan-2-yl)phenyl]propan-2-yl]-19,51,53-trimethyl-51,53-diphenyl-25-(2-phenylpropan-2-yl)-N,N,2,46-tetrakis[4-(2-phenylpropan-2-yl)phenyl]-2,14,36,46-tetraza-33-borapentadecacyclo[52.2.2.247,50.13,7.134,45.05,33.06,14.08,13.015,32.016,29.017,22.023,28.031,36.035,43.037,42]dohexaconta-1(56),3(62),4,6,8(13),9,11,15,17(22),18,20,23(28),24,26,29,31,34(61),35(43),37(42),38,40,44,47,49,54,57,59-heptacosaen-10-amine.

Molecular Properties

• Compound Name: 40-[1,1-bis[4-(2-phenylpropan-2-yl)phenyl]propan-2-yl]-19,51,53-trimethyl-51,53-diphenyl-25-(2-phenylpropan-2-yl)-N,N,2,46-tetrakis[4-(2-phenylpropan-2-yl)phenyl]-2,14,36,46-tetraza-33-borapentadecacyclo[52.2.2.247,50.13,7.134,45.05,33.06,14.08,13.015,32.016,29.017,22.023,28.031,36.035,43.037,42]dohexaconta-1(56),3(62),4,6,8(13),9,11,15,17(22),18,20,23(28),24,26,29,31,34(61),35(43),37(42),38,40,44,47,49,54,57,59-heptacosaen-10-amine
• PubChem CID: 174094193
• Molecular Formula: C174H152BN5
• Molecular Weight: 2323.98 g/mol
• Exact Mass: 2322.21
• IUPAC Name: 40-[1,1-bis[4-(2-phenylpropan-2-yl)phenyl]propan-2-yl]-19,51,53-trimethyl-51,53-diphenyl-25-(2-phenylpropan-2-yl)-N,N,2,46-tetrakis[4-(2-phenylpropan-2-yl)phenyl]-2,14,36,46-tetraza-33-borapentadecacyclo[52.2.2.247,50.13,7.134,45.05,33.06,14.08,13.015,32.016,29.017,22.023,28.031,36.035,43.037,42]dohexaconta-1(56),3(62),4,6,8(13),9,11,15,17(22),18,20,23(28),24,26,29,31,34(61),35(43),37(42),38,40,44,47,49,54,57,59-heptacosaen-10-amine
• SMILES: Cc1ccc2c3cc(C(C)(C)c4ccccc4)ccc3c3cc4c5c(c3c2c1)-n1c2ccc(N(c3ccc(C(C)(C)c6ccccc6)cc3)c3ccc(C(C)(C)c6ccccc6)cc3)cc2c2cc3cc(c21)B5c1cc(cc2c5cc(C(C)C(c6ccc(C(C)(C)c7ccccc7)cc6)c6ccc(C(C)(C)c7ccccc7)cc6)ccc5n-4c12)N(c1ccc(C(C)(C)c2ccccc2)cc1)c1ccc(cc1)C(C)(c1ccccc1)CC(C)(c1ccccc1)c1ccc(cc1)N3c1ccc(C(C)(C)c2ccccc2)cc1
• InChI: InChI=1S/C174H152BN5/c1-114-64-100-146-148-106-136(172(15,16)125-58-40-25-41-59-125)86-101-147(148)152-112-159-162-165(161(152)151(146)104-114)180-158-103-99-143(176(137-87-74-128(75-88-137)168(7,8)121-50-32-21-33-51-121)138-89-76-129(77-90-138)169(9,10)122-52-34-22-35-53-122)107-150(158)154-109-145-111-156(164(154)180)175(162)155-110-144(108-153-149-105-118(69-102-157(149)179(159)163(153)155)115(2)160(116-65-70-126(71-66-116)166(3,4)119-46-28-19-29-47-119)117-67-72-127(73-68-117)167(5,6)120-48-30-20-31-49-120)177(139-91-78-130(79-92-139)170(11,12)123-54-36-23-37-55-123)141-95-82-134(83-96-141)173(17,132-60-42-26-43-61-132)113-174(18,133-62-44-27-45-63-133)135-84-97-142(98-85-135)178(145)140-93-80-131(81-94-140)171(13,14)124-56-38-24-39-57-124/h19-112,115,160H,113H2,1-18H3
• InChIKey: YHXYDXIDZRECJU-UHFFFAOYSA-N
• XLogP: 43.43
• TPSA: 19.58 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 25
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2323.98
LogP ≤ 5	43.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 40-[1,1-bis[4-(2-phenylpropan-2-yl)phenyl]propan-2-yl]-19,51,53-trimethyl-51,53-diphenyl-25-(2-phenylpropan-2-yl)-N,N,2,46-tetrakis[4-(2-phenylpropan-2-yl)phenyl]-2,14,36,46-tetraza-33-borapentadecacyclo[52.2.2.247,50.13,7.134,45.05,33.06,14.08,13.015,32.016,29.017,22.023,28.031,36.035,43.037,42]dohexaconta-1(56),3(62),4,6,8(13),9,11,15,17(22),18,20,23(28),24,26,29,31,34(61),35(43),37(42),38,40,44,47,49,54,57,59-heptacosaen-10-amine?

The IUPAC name of 40-[1,1-bis[4-(2-phenylpropan-2-yl)phenyl]propan-2-yl]-19,51,53-trimethyl-51,53-diphenyl-25-(2-phenylpropan-2-yl)-N,N,2,46-tetrakis[4-(2-phenylpropan-2-yl)phenyl]-2,14,36,46-tetraza-33-borapentadecacyclo[52.2.2.247,50.13,7.134,45.05,33.06,14.08,13.015,32.016,29.017,22.023,28.031,36.035,43.037,42]dohexaconta-1(56),3(62),4,6,8(13),9,11,15,17(22),18,20,23(28),24,26,29,31,34(61),35(43),37(42),38,40,44,47,49,54,57,59-heptacosaen-10-amine (CID 174094193) is 40-[1,1-bis[4-(2-phenylpropan-2-yl)phenyl]propan-2-yl]-19,51,53-trimethyl-51,53-diphenyl-25-(2-phenylpropan-2-yl)-N,N,2,46-tetrakis[4-(2-phenylpropan-2-yl)phenyl]-2,14,36,46-tetraza-33-borapentadecacyclo[52.2.2.247,50.13,7.134,45.05,33.06,14.08,13.015,32.016,29.017,22.023,28.031,36.035,43.037,42]dohexaconta-1(56),3(62),4,6,8(13),9,11,15,17(22),18,20,23(28),24,26,29,31,34(61),35(43),37(42),38,40,44,47,49,54,57,59-heptacosaen-10-amine.

What is the SMILES notation for 40-[1,1-bis[4-(2-phenylpropan-2-yl)phenyl]propan-2-yl]-19,51,53-trimethyl-51,53-diphenyl-25-(2-phenylpropan-2-yl)-N,N,2,46-tetrakis[4-(2-phenylpropan-2-yl)phenyl]-2,14,36,46-tetraza-33-borapentadecacyclo[52.2.2.247,50.13,7.134,45.05,33.06,14.08,13.015,32.016,29.017,22.023,28.031,36.035,43.037,42]dohexaconta-1(56),3(62),4,6,8(13),9,11,15,17(22),18,20,23(28),24,26,29,31,34(61),35(43),37(42),38,40,44,47,49,54,57,59-heptacosaen-10-amine?

The canonical SMILES for 40-[1,1-bis[4-(2-phenylpropan-2-yl)phenyl]propan-2-yl]-19,51,53-trimethyl-51,53-diphenyl-25-(2-phenylpropan-2-yl)-N,N,2,46-tetrakis[4-(2-phenylpropan-2-yl)phenyl]-2,14,36,46-tetraza-33-borapentadecacyclo[52.2.2.247,50.13,7.134,45.05,33.06,14.08,13.015,32.016,29.017,22.023,28.031,36.035,43.037,42]dohexaconta-1(56),3(62),4,6,8(13),9,11,15,17(22),18,20,23(28),24,26,29,31,34(61),35(43),37(42),38,40,44,47,49,54,57,59-heptacosaen-10-amine is Cc1ccc2c3cc(C(C)(C)c4ccccc4)ccc3c3cc4c5c(c3c2c1)-n1c2ccc(N(c3ccc(C(C)(C)c6ccccc6)cc3)c3ccc(C(C)(C)c6ccccc6)cc3)cc2c2cc3cc(c21)B5c1cc(cc2c5cc(C(C)C(c6ccc(C(C)(C)c7ccccc7)cc6)c6ccc(C(C)(C)c7ccccc7)cc6)ccc5n-4c12)N(c1ccc(C(C)(C)c2ccccc2)cc1)c1ccc(cc1)C(C)(c1ccccc1)CC(C)(c1ccccc1)c1ccc(cc1)N3c1ccc(C(C)(C)c2ccccc2)cc1.

What is the InChIKey of 40-[1,1-bis[4-(2-phenylpropan-2-yl)phenyl]propan-2-yl]-19,51,53-trimethyl-51,53-diphenyl-25-(2-phenylpropan-2-yl)-N,N,2,46-tetrakis[4-(2-phenylpropan-2-yl)phenyl]-2,14,36,46-tetraza-33-borapentadecacyclo[52.2.2.247,50.13,7.134,45.05,33.06,14.08,13.015,32.016,29.017,22.023,28.031,36.035,43.037,42]dohexaconta-1(56),3(62),4,6,8(13),9,11,15,17(22),18,20,23(28),24,26,29,31,34(61),35(43),37(42),38,40,44,47,49,54,57,59-heptacosaen-10-amine?

The InChIKey is YHXYDXIDZRECJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C174H152BN5/c1-114-64-100-146-148-106-136(172(15,16)125-58-40-25-41-59-125)86-101-147(148)152-112-159-162-165(161(152)151(146)104-114)180-158-103-99-143(176(137-87-74-128(75-88-137)168(7,8)121-50-32-21-33-51-121)138-89-76-129(77-90-138)169(9,10)122-52-34-22-35-53-122)107-150(158)154-109-145-111-156(164(154)180)175(162)155-110-144(108-153-149-105-118(69-102-157(149)179(159)163(153)155)115(2)160(116-65-70-126(71-66-116)166(3,4)119-46-28-19-29-47-119)117-67-72-127(73-68-117)167(5,6)120-48-30-20-31-49-120)177(139-91-78-130(79-92-139)170(11,12)123-54-36-23-37-55-123)141-95-82-134(83-96-141)173(17,132-60-42-26-43-61-132)113-174(18,133-62-44-27-45-63-133)135-84-97-142(98-85-135)178(145)140-93-80-131(81-94-140)171(13,14)124-56-38-24-39-57-124/h19-112,115,160H,113H2,1-18H3.

What are the key properties of 40-[1,1-bis[4-(2-phenylpropan-2-yl)phenyl]propan-2-yl]-19,51,53-trimethyl-51,53-diphenyl-25-(2-phenylpropan-2-yl)-N,N,2,46-tetrakis[4-(2-phenylpropan-2-yl)phenyl]-2,14,36,46-tetraza-33-borapentadecacyclo[52.2.2.247,50.13,7.134,45.05,33.06,14.08,13.015,32.016,29.017,22.023,28.031,36.035,43.037,42]dohexaconta-1(56),3(62),4,6,8(13),9,11,15,17(22),18,20,23(28),24,26,29,31,34(61),35(43),37(42),38,40,44,47,49,54,57,59-heptacosaen-10-amine?

40-[1,1-bis[4-(2-phenylpropan-2-yl)phenyl]propan-2-yl]-19,51,53-trimethyl-51,53-diphenyl-25-(2-phenylpropan-2-yl)-N,N,2,46-tetrakis[4-(2-phenylpropan-2-yl)phenyl]-2,14,36,46-tetraza-33-borapentadecacyclo[52.2.2.247,50.13,7.134,45.05,33.06,14.08,13.015,32.016,29.017,22.023,28.031,36.035,43.037,42]dohexaconta-1(56),3(62),4,6,8(13),9,11,15,17(22),18,20,23(28),24,26,29,31,34(61),35(43),37(42),38,40,44,47,49,54,57,59-heptacosaen-10-amine has a molecular weight of 2323.98 g/mol, XLogP of 43.43, 25 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 40-[1,1-bis[4-(2-phenylpropan-2-yl)phenyl]propan-2-yl]-19,51,53-trimethyl-51,53-diphenyl-25-(2-phenylpropan-2-yl)-N,N,2,46-tetrakis[4-(2-phenylpropan-2-yl)phenyl]-2,14,36,46-tetraza-33-borapentadecacyclo[52.2.2.247,50.13,7.134,45.05,33.06,14.08,13.015,32.016,29.017,22.023,28.031,36.035,43.037,42]dohexaconta-1(56),3(62),4,6,8(13),9,11,15,17(22),18,20,23(28),24,26,29,31,34(61),35(43),37(42),38,40,44,47,49,54,57,59-heptacosaen-10-amine is sourced from PubChem (CID 174094193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).