30-tert-butyl-6,7,8,9,13,14,18,19,20,21,39,40,41,42,46,47,51,52,53,54-icosadeuterio-27,33-bis(2,6-diphenylphenyl)-15-N,15-N,45-N,45-N-tetraphenyl-4,56-dioxa-23,27,33,37-tetraza-1,11,49-triboraheptadecacyclo[30.26.1.13,11.112,16.136,49.137,44.02,26.05,10.017,22.028,59.034,58.038,43.050,55.023,62.024,63.048,61.057,60]trihexaconta-2(26),3(63),5,7,9,12(62),13,15,17,19,21,24,28,30,32(59),34(58),35,38,40,42,44,46,48(61),50,52,54,57(60)-heptacosaene-15,45-diamine

C118H79B3N6O2 — CID 176830453

About 30-tert-butyl-6,7,8,9,13,14,18,19,20,21,39,40,41,42,46,47,51,52,53,54-icosadeuterio-27,33-bis(2,6-diphenylphenyl)-15-N,15-N,45-N,45-N-tetraphenyl-4,56-dioxa-23,27,33,37-tetraza-1,11,49-triboraheptadecacyclo[30.26.1.13,11.112,16.136,49.137,44.02,26.05,10.017,22.028,59.034,58.038,43.050,55.023,62.024,63.048,61.057,60]trihexaconta-2(26),3(63),5,7,9,12(62),13,15,17,19,21,24,28,30,32(59),34(58),35,38,40,42,44,46,48(61),50,52,54,57(60)-heptacosaene-15,45-diamine

30-tert-butyl-6,7,8,9,13,14,18,19,20,21,39,40,41,42,46,47,51,52,53,54-icosadeuterio-27,33-bis(2,6-diphenylphenyl)-15-N,15-N,45-N,45-N-tetraphenyl-4,56-dioxa-23,27,33,37-tetraza-1,11,49-triboraheptadecacyclo[30.26.1.13,11.112,16.136,49.137,44.02,26.05,10.017,22.028,59.034,58.038,43.050,55.023,62.024,63.048,61.057,60]trihexaconta-2(26),3(63),5,7,9,12(62),13,15,17,19,21,24,28,30,32(59),34(58),35,38,40,42,44,46,48(61),50,52,54,57(60)-heptacosaene-15,45-diamine (PubChem CID 176830453) has the molecular formula C118H79B3N6O2 and a molecular weight of 1665.53 g/mol. Its IUPAC name is 30-tert-butyl-6,7,8,9,13,14,18,19,20,21,39,40,41,42,46,47,51,52,53,54-icosadeuterio-27,33-bis(2,6-diphenylphenyl)-15-N,15-N,45-N,45-N-tetraphenyl-4,56-dioxa-23,27,33,37-tetraza-1,11,49-triboraheptadecacyclo[30.26.1.13,11.112,16.136,49.137,44.02,26.05,10.017,22.028,59.034,58.038,43.050,55.023,62.024,63.048,61.057,60]trihexaconta-2(26),3(63),5,7,9,12(62),13,15,17,19,21,24,28,30,32(59),34(58),35,38,40,42,44,46,48(61),50,52,54,57(60)-heptacosaene-15,45-diamine.

Molecular Properties

• Compound Name: 30-tert-butyl-6,7,8,9,13,14,18,19,20,21,39,40,41,42,46,47,51,52,53,54-icosadeuterio-27,33-bis(2,6-diphenylphenyl)-15-N,15-N,45-N,45-N-tetraphenyl-4,56-dioxa-23,27,33,37-tetraza-1,11,49-triboraheptadecacyclo[30.26.1.13,11.112,16.136,49.137,44.02,26.05,10.017,22.028,59.034,58.038,43.050,55.023,62.024,63.048,61.057,60]trihexaconta-2(26),3(63),5,7,9,12(62),13,15,17,19,21,24,28,30,32(59),34(58),35,38,40,42,44,46,48(61),50,52,54,57(60)-heptacosaene-15,45-diamine
• PubChem CID: 176830453
• Molecular Formula: C118H79B3N6O2
• Molecular Weight: 1665.53 g/mol
• Exact Mass: 1664.78
• IUPAC Name: 30-tert-butyl-6,7,8,9,13,14,18,19,20,21,39,40,41,42,46,47,51,52,53,54-icosadeuterio-27,33-bis(2,6-diphenylphenyl)-15-N,15-N,45-N,45-N-tetraphenyl-4,56-dioxa-23,27,33,37-tetraza-1,11,49-triboraheptadecacyclo[30.26.1.13,11.112,16.136,49.137,44.02,26.05,10.017,22.028,59.034,58.038,43.050,55.023,62.024,63.048,61.057,60]trihexaconta-2(26),3(63),5,7,9,12(62),13,15,17,19,21,24,28,30,32(59),34(58),35,38,40,42,44,46,48(61),50,52,54,57(60)-heptacosaene-15,45-diamine
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])Oc1c3c(cc4c1B2c1c([2H])c([2H])c(N(c2ccccc2)c2ccccc2)c2c5c([2H])c([2H])c([2H])c([2H])c5n-4c12)N(c1c(-c2ccccc2)cccc1-c1ccccc1)c1cc(C(C)(C)C)cc2c1B3c1c(cc3c4c1Oc1c([2H])c([2H])c([2H])c([2H])c1B4c1c([2H])c([2H])c(N(c4ccccc4)c4ccccc4)c4c5c([2H])c([2H])c([2H])c([2H])c5n-3c14)N2c1c(-c2ccccc2)cccc1-c1ccccc1
• InChI: InChI=1S/C118H79B3N6O2/c1-118(2,3)78-70-97-107-98(71-78)127(113-85(76-42-16-6-17-43-76)58-37-59-86(113)77-44-18-7-19-45-77)102-73-100-109-117(129-104-65-35-31-61-90(104)120(109)92-67-69-96(106-88-55-29-33-63-94(88)125(100)115(92)106)123(81-50-24-10-25-51-81)82-52-26-11-27-53-82)111(102)121(107)110-101(126(97)112-83(74-38-12-4-13-39-74)56-36-57-84(112)75-40-14-5-15-41-75)72-99-108-116(110)128-103-64-34-30-60-89(103)119(108)91-66-68-95(105-87-54-28-32-62-93(87)124(99)114(91)105)122(79-46-20-8-21-47-79)80-48-22-9-23-49-80/h4-73H,1-3H3/i28D,29D,30D,31D,32D,33D,34D,35D,54D,55D,60D,61D,62D,63D,64D,65D,66D,67D,68D,69D
• InChIKey: ZQXXOLDOWTWRNN-TUPQIUAKSA-N
• XLogP: 24.74
• TPSA: 41.28 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1665.53
LogP ≤ 5	24.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 30-tert-butyl-6,7,8,9,13,14,18,19,20,21,39,40,41,42,46,47,51,52,53,54-icosadeuterio-27,33-bis(2,6-diphenylphenyl)-15-N,15-N,45-N,45-N-tetraphenyl-4,56-dioxa-23,27,33,37-tetraza-1,11,49-triboraheptadecacyclo[30.26.1.13,11.112,16.136,49.137,44.02,26.05,10.017,22.028,59.034,58.038,43.050,55.023,62.024,63.048,61.057,60]trihexaconta-2(26),3(63),5,7,9,12(62),13,15,17,19,21,24,28,30,32(59),34(58),35,38,40,42,44,46,48(61),50,52,54,57(60)-heptacosaene-15,45-diamine?

The IUPAC name of 30-tert-butyl-6,7,8,9,13,14,18,19,20,21,39,40,41,42,46,47,51,52,53,54-icosadeuterio-27,33-bis(2,6-diphenylphenyl)-15-N,15-N,45-N,45-N-tetraphenyl-4,56-dioxa-23,27,33,37-tetraza-1,11,49-triboraheptadecacyclo[30.26.1.13,11.112,16.136,49.137,44.02,26.05,10.017,22.028,59.034,58.038,43.050,55.023,62.024,63.048,61.057,60]trihexaconta-2(26),3(63),5,7,9,12(62),13,15,17,19,21,24,28,30,32(59),34(58),35,38,40,42,44,46,48(61),50,52,54,57(60)-heptacosaene-15,45-diamine (CID 176830453) is 30-tert-butyl-6,7,8,9,13,14,18,19,20,21,39,40,41,42,46,47,51,52,53,54-icosadeuterio-27,33-bis(2,6-diphenylphenyl)-15-N,15-N,45-N,45-N-tetraphenyl-4,56-dioxa-23,27,33,37-tetraza-1,11,49-triboraheptadecacyclo[30.26.1.13,11.112,16.136,49.137,44.02,26.05,10.017,22.028,59.034,58.038,43.050,55.023,62.024,63.048,61.057,60]trihexaconta-2(26),3(63),5,7,9,12(62),13,15,17,19,21,24,28,30,32(59),34(58),35,38,40,42,44,46,48(61),50,52,54,57(60)-heptacosaene-15,45-diamine.

What is the SMILES notation for 30-tert-butyl-6,7,8,9,13,14,18,19,20,21,39,40,41,42,46,47,51,52,53,54-icosadeuterio-27,33-bis(2,6-diphenylphenyl)-15-N,15-N,45-N,45-N-tetraphenyl-4,56-dioxa-23,27,33,37-tetraza-1,11,49-triboraheptadecacyclo[30.26.1.13,11.112,16.136,49.137,44.02,26.05,10.017,22.028,59.034,58.038,43.050,55.023,62.024,63.048,61.057,60]trihexaconta-2(26),3(63),5,7,9,12(62),13,15,17,19,21,24,28,30,32(59),34(58),35,38,40,42,44,46,48(61),50,52,54,57(60)-heptacosaene-15,45-diamine?

The canonical SMILES for 30-tert-butyl-6,7,8,9,13,14,18,19,20,21,39,40,41,42,46,47,51,52,53,54-icosadeuterio-27,33-bis(2,6-diphenylphenyl)-15-N,15-N,45-N,45-N-tetraphenyl-4,56-dioxa-23,27,33,37-tetraza-1,11,49-triboraheptadecacyclo[30.26.1.13,11.112,16.136,49.137,44.02,26.05,10.017,22.028,59.034,58.038,43.050,55.023,62.024,63.048,61.057,60]trihexaconta-2(26),3(63),5,7,9,12(62),13,15,17,19,21,24,28,30,32(59),34(58),35,38,40,42,44,46,48(61),50,52,54,57(60)-heptacosaene-15,45-diamine is [2H]c1c([2H])c([2H])c2c(c1[2H])Oc1c3c(cc4c1B2c1c([2H])c([2H])c(N(c2ccccc2)c2ccccc2)c2c5c([2H])c([2H])c([2H])c([2H])c5n-4c12)N(c1c(-c2ccccc2)cccc1-c1ccccc1)c1cc(C(C)(C)C)cc2c1B3c1c(cc3c4c1Oc1c([2H])c([2H])c([2H])c([2H])c1B4c1c([2H])c([2H])c(N(c4ccccc4)c4ccccc4)c4c5c([2H])c([2H])c([2H])c([2H])c5n-3c14)N2c1c(-c2ccccc2)cccc1-c1ccccc1.

What is the InChIKey of 30-tert-butyl-6,7,8,9,13,14,18,19,20,21,39,40,41,42,46,47,51,52,53,54-icosadeuterio-27,33-bis(2,6-diphenylphenyl)-15-N,15-N,45-N,45-N-tetraphenyl-4,56-dioxa-23,27,33,37-tetraza-1,11,49-triboraheptadecacyclo[30.26.1.13,11.112,16.136,49.137,44.02,26.05,10.017,22.028,59.034,58.038,43.050,55.023,62.024,63.048,61.057,60]trihexaconta-2(26),3(63),5,7,9,12(62),13,15,17,19,21,24,28,30,32(59),34(58),35,38,40,42,44,46,48(61),50,52,54,57(60)-heptacosaene-15,45-diamine?

The InChIKey is ZQXXOLDOWTWRNN-TUPQIUAKSA-N. The full InChI is InChI=1S/C118H79B3N6O2/c1-118(2,3)78-70-97-107-98(71-78)127(113-85(76-42-16-6-17-43-76)58-37-59-86(113)77-44-18-7-19-45-77)102-73-100-109-117(129-104-65-35-31-61-90(104)120(109)92-67-69-96(106-88-55-29-33-63-94(88)125(100)115(92)106)123(81-50-24-10-25-51-81)82-52-26-11-27-53-82)111(102)121(107)110-101(126(97)112-83(74-38-12-4-13-39-74)56-36-57-84(112)75-40-14-5-15-41-75)72-99-108-116(110)128-103-64-34-30-60-89(103)119(108)91-66-68-95(105-87-54-28-32-62-93(87)124(99)114(91)105)122(79-46-20-8-21-47-79)80-48-22-9-23-49-80/h4-73H,1-3H3/i28D,29D,30D,31D,32D,33D,34D,35D,54D,55D,60D,61D,62D,63D,64D,65D,66D,67D,68D,69D.

What are the key properties of 30-tert-butyl-6,7,8,9,13,14,18,19,20,21,39,40,41,42,46,47,51,52,53,54-icosadeuterio-27,33-bis(2,6-diphenylphenyl)-15-N,15-N,45-N,45-N-tetraphenyl-4,56-dioxa-23,27,33,37-tetraza-1,11,49-triboraheptadecacyclo[30.26.1.13,11.112,16.136,49.137,44.02,26.05,10.017,22.028,59.034,58.038,43.050,55.023,62.024,63.048,61.057,60]trihexaconta-2(26),3(63),5,7,9,12(62),13,15,17,19,21,24,28,30,32(59),34(58),35,38,40,42,44,46,48(61),50,52,54,57(60)-heptacosaene-15,45-diamine?

30-tert-butyl-6,7,8,9,13,14,18,19,20,21,39,40,41,42,46,47,51,52,53,54-icosadeuterio-27,33-bis(2,6-diphenylphenyl)-15-N,15-N,45-N,45-N-tetraphenyl-4,56-dioxa-23,27,33,37-tetraza-1,11,49-triboraheptadecacyclo[30.26.1.13,11.112,16.136,49.137,44.02,26.05,10.017,22.028,59.034,58.038,43.050,55.023,62.024,63.048,61.057,60]trihexaconta-2(26),3(63),5,7,9,12(62),13,15,17,19,21,24,28,30,32(59),34(58),35,38,40,42,44,46,48(61),50,52,54,57(60)-heptacosaene-15,45-diamine has a molecular weight of 1665.53 g/mol, XLogP of 24.74, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 30-tert-butyl-6,7,8,9,13,14,18,19,20,21,39,40,41,42,46,47,51,52,53,54-icosadeuterio-27,33-bis(2,6-diphenylphenyl)-15-N,15-N,45-N,45-N-tetraphenyl-4,56-dioxa-23,27,33,37-tetraza-1,11,49-triboraheptadecacyclo[30.26.1.13,11.112,16.136,49.137,44.02,26.05,10.017,22.028,59.034,58.038,43.050,55.023,62.024,63.048,61.057,60]trihexaconta-2(26),3(63),5,7,9,12(62),13,15,17,19,21,24,28,30,32(59),34(58),35,38,40,42,44,46,48(61),50,52,54,57(60)-heptacosaene-15,45-diamine is sourced from PubChem (CID 176830453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).