24,30-bis(4-tert-butyl-2,6-diphenylphenyl)-4,5,7,10,11,12,32,34,35-nonadeuterio-33-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-26-N,26-N,28-N,28-N,18-pentakis-phenyl-21-oxa-2,24,30-triaza-14,37-diboraundecacyclo[20.17.1.12,9.125,29.03,8.014,40.015,20.023,38.031,36.013,42.037,41]dotetraconta-1(40),3(8),4,6,9,11,13(42),15(20),16,18,22,25,27,29(41),31(36),32,34,38-octadecaene-26,28-diamine

C128H94B2N6O — CID 177099396

About 24,30-bis(4-tert-butyl-2,6-diphenylphenyl)-4,5,7,10,11,12,32,34,35-nonadeuterio-33-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-26-N,26-N,28-N,28-N,18-pentakis-phenyl-21-oxa-2,24,30-triaza-14,37-diboraundecacyclo[20.17.1.12,9.125,29.03,8.014,40.015,20.023,38.031,36.013,42.037,41]dotetraconta-1(40),3(8),4,6,9,11,13(42),15(20),16,18,22,25,27,29(41),31(36),32,34,38-octadecaene-26,28-diamine

24,30-bis(4-tert-butyl-2,6-diphenylphenyl)-4,5,7,10,11,12,32,34,35-nonadeuterio-33-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-26-N,26-N,28-N,28-N,18-pentakis-phenyl-21-oxa-2,24,30-triaza-14,37-diboraundecacyclo[20.17.1.12,9.125,29.03,8.014,40.015,20.023,38.031,36.013,42.037,41]dotetraconta-1(40),3(8),4,6,9,11,13(42),15(20),16,18,22,25,27,29(41),31(36),32,34,38-octadecaene-26,28-diamine (PubChem CID 177099396) has the molecular formula C128H94B2N6O and a molecular weight of 1775.96 g/mol. Its IUPAC name is 24,30-bis(4-tert-butyl-2,6-diphenylphenyl)-4,5,7,10,11,12,32,34,35-nonadeuterio-33-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-26-N,26-N,28-N,28-N,18-pentakis-phenyl-21-oxa-2,24,30-triaza-14,37-diboraundecacyclo[20.17.1.12,9.125,29.03,8.014,40.015,20.023,38.031,36.013,42.037,41]dotetraconta-1(40),3(8),4,6,9,11,13(42),15(20),16,18,22,25,27,29(41),31(36),32,34,38-octadecaene-26,28-diamine.

Molecular Properties

• Compound Name: 24,30-bis(4-tert-butyl-2,6-diphenylphenyl)-4,5,7,10,11,12,32,34,35-nonadeuterio-33-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-26-N,26-N,28-N,28-N,18-pentakis-phenyl-21-oxa-2,24,30-triaza-14,37-diboraundecacyclo[20.17.1.12,9.125,29.03,8.014,40.015,20.023,38.031,36.013,42.037,41]dotetraconta-1(40),3(8),4,6,9,11,13(42),15(20),16,18,22,25,27,29(41),31(36),32,34,38-octadecaene-26,28-diamine
• PubChem CID: 177099396
• Molecular Formula: C128H94B2N6O
• Molecular Weight: 1775.96 g/mol
• Exact Mass: 1774.91
• IUPAC Name: 24,30-bis(4-tert-butyl-2,6-diphenylphenyl)-4,5,7,10,11,12,32,34,35-nonadeuterio-33-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-26-N,26-N,28-N,28-N,18-pentakis-phenyl-21-oxa-2,24,30-triaza-14,37-diboraundecacyclo[20.17.1.12,9.125,29.03,8.014,40.015,20.023,38.031,36.013,42.037,41]dotetraconta-1(40),3(8),4,6,9,11,13(42),15(20),16,18,22,25,27,29(41),31(36),32,34,38-octadecaene-26,28-diamine
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c3c(c2[2H])c2c([2H])c([2H])c([2H])c4c2n3-c2cc3c(c5c2B4c2ccc(-c4ccccc4)cc2O5)N(c2c(-c4ccccc4)cc(C(C)(C)C)cc2-c2ccccc2)c2c(N(c4ccccc4)c4ccccc4)cc(N(c4ccccc4)c4ccccc4)c4c2B3c2c([2H])c([2H])c(-n3c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c53)c([2H])c2N4c2c(-c3ccccc3)cc(C(C)(C)C)cc2-c2ccccc2)c([2H])c1[2H]
• InChI: InChI=1S/C128H94B2N6O/c1-127(2,3)91-76-101(85-46-21-9-22-47-85)120(102(77-91)86-48-23-10-24-49-86)135-113-80-97(133-110-66-39-37-62-98(110)99-63-38-40-67-111(99)133)70-72-106(113)129-109-81-114-118-126(137-117-75-90(84-44-19-8-20-45-84)68-71-107(117)130(118)108-65-41-64-100-105-74-89(83-42-17-7-18-43-83)69-73-112(105)134(114)122(100)108)123(109)136(121-103(87-50-25-11-26-51-87)78-92(128(4,5)6)79-104(121)88-52-27-12-28-53-88)125-116(132(95-58-33-15-34-59-95)96-60-35-16-36-61-96)82-115(124(135)119(125)129)131(93-54-29-13-30-55-93)94-56-31-14-32-57-94/h7-82H,1-6H3/i7D,17D,18D,37D,38D,39D,40D,41D,42D,43D,62D,63D,64D,65D,66D,67D,69D,70D,72D,73D,74D,80D
• InChIKey: JYGGABGYYBLOAQ-HFALPAJPSA-N
• XLogP: 30.44
• TPSA: 32.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1775.96
LogP ≤ 5	30.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 24,30-bis(4-tert-butyl-2,6-diphenylphenyl)-4,5,7,10,11,12,32,34,35-nonadeuterio-33-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-26-N,26-N,28-N,28-N,18-pentakis-phenyl-21-oxa-2,24,30-triaza-14,37-diboraundecacyclo[20.17.1.12,9.125,29.03,8.014,40.015,20.023,38.031,36.013,42.037,41]dotetraconta-1(40),3(8),4,6,9,11,13(42),15(20),16,18,22,25,27,29(41),31(36),32,34,38-octadecaene-26,28-diamine?

The IUPAC name of 24,30-bis(4-tert-butyl-2,6-diphenylphenyl)-4,5,7,10,11,12,32,34,35-nonadeuterio-33-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-26-N,26-N,28-N,28-N,18-pentakis-phenyl-21-oxa-2,24,30-triaza-14,37-diboraundecacyclo[20.17.1.12,9.125,29.03,8.014,40.015,20.023,38.031,36.013,42.037,41]dotetraconta-1(40),3(8),4,6,9,11,13(42),15(20),16,18,22,25,27,29(41),31(36),32,34,38-octadecaene-26,28-diamine (CID 177099396) is 24,30-bis(4-tert-butyl-2,6-diphenylphenyl)-4,5,7,10,11,12,32,34,35-nonadeuterio-33-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-26-N,26-N,28-N,28-N,18-pentakis-phenyl-21-oxa-2,24,30-triaza-14,37-diboraundecacyclo[20.17.1.12,9.125,29.03,8.014,40.015,20.023,38.031,36.013,42.037,41]dotetraconta-1(40),3(8),4,6,9,11,13(42),15(20),16,18,22,25,27,29(41),31(36),32,34,38-octadecaene-26,28-diamine.

What is the SMILES notation for 24,30-bis(4-tert-butyl-2,6-diphenylphenyl)-4,5,7,10,11,12,32,34,35-nonadeuterio-33-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-26-N,26-N,28-N,28-N,18-pentakis-phenyl-21-oxa-2,24,30-triaza-14,37-diboraundecacyclo[20.17.1.12,9.125,29.03,8.014,40.015,20.023,38.031,36.013,42.037,41]dotetraconta-1(40),3(8),4,6,9,11,13(42),15(20),16,18,22,25,27,29(41),31(36),32,34,38-octadecaene-26,28-diamine?

The canonical SMILES for 24,30-bis(4-tert-butyl-2,6-diphenylphenyl)-4,5,7,10,11,12,32,34,35-nonadeuterio-33-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-26-N,26-N,28-N,28-N,18-pentakis-phenyl-21-oxa-2,24,30-triaza-14,37-diboraundecacyclo[20.17.1.12,9.125,29.03,8.014,40.015,20.023,38.031,36.013,42.037,41]dotetraconta-1(40),3(8),4,6,9,11,13(42),15(20),16,18,22,25,27,29(41),31(36),32,34,38-octadecaene-26,28-diamine is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c3c(c2[2H])c2c([2H])c([2H])c([2H])c4c2n3-c2cc3c(c5c2B4c2ccc(-c4ccccc4)cc2O5)N(c2c(-c4ccccc4)cc(C(C)(C)C)cc2-c2ccccc2)c2c(N(c4ccccc4)c4ccccc4)cc(N(c4ccccc4)c4ccccc4)c4c2B3c2c([2H])c([2H])c(-n3c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c53)c([2H])c2N4c2c(-c3ccccc3)cc(C(C)(C)C)cc2-c2ccccc2)c([2H])c1[2H].

What is the InChIKey of 24,30-bis(4-tert-butyl-2,6-diphenylphenyl)-4,5,7,10,11,12,32,34,35-nonadeuterio-33-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-26-N,26-N,28-N,28-N,18-pentakis-phenyl-21-oxa-2,24,30-triaza-14,37-diboraundecacyclo[20.17.1.12,9.125,29.03,8.014,40.015,20.023,38.031,36.013,42.037,41]dotetraconta-1(40),3(8),4,6,9,11,13(42),15(20),16,18,22,25,27,29(41),31(36),32,34,38-octadecaene-26,28-diamine?

The InChIKey is JYGGABGYYBLOAQ-HFALPAJPSA-N. The full InChI is InChI=1S/C128H94B2N6O/c1-127(2,3)91-76-101(85-46-21-9-22-47-85)120(102(77-91)86-48-23-10-24-49-86)135-113-80-97(133-110-66-39-37-62-98(110)99-63-38-40-67-111(99)133)70-72-106(113)129-109-81-114-118-126(137-117-75-90(84-44-19-8-20-45-84)68-71-107(117)130(118)108-65-41-64-100-105-74-89(83-42-17-7-18-43-83)69-73-112(105)134(114)122(100)108)123(109)136(121-103(87-50-25-11-26-51-87)78-92(128(4,5)6)79-104(121)88-52-27-12-28-53-88)125-116(132(95-58-33-15-34-59-95)96-60-35-16-36-61-96)82-115(124(135)119(125)129)131(93-54-29-13-30-55-93)94-56-31-14-32-57-94/h7-82H,1-6H3/i7D,17D,18D,37D,38D,39D,40D,41D,42D,43D,62D,63D,64D,65D,66D,67D,69D,70D,72D,73D,74D,80D.

What are the key properties of 24,30-bis(4-tert-butyl-2,6-diphenylphenyl)-4,5,7,10,11,12,32,34,35-nonadeuterio-33-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-26-N,26-N,28-N,28-N,18-pentakis-phenyl-21-oxa-2,24,30-triaza-14,37-diboraundecacyclo[20.17.1.12,9.125,29.03,8.014,40.015,20.023,38.031,36.013,42.037,41]dotetraconta-1(40),3(8),4,6,9,11,13(42),15(20),16,18,22,25,27,29(41),31(36),32,34,38-octadecaene-26,28-diamine?

24,30-bis(4-tert-butyl-2,6-diphenylphenyl)-4,5,7,10,11,12,32,34,35-nonadeuterio-33-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-26-N,26-N,28-N,28-N,18-pentakis-phenyl-21-oxa-2,24,30-triaza-14,37-diboraundecacyclo[20.17.1.12,9.125,29.03,8.014,40.015,20.023,38.031,36.013,42.037,41]dotetraconta-1(40),3(8),4,6,9,11,13(42),15(20),16,18,22,25,27,29(41),31(36),32,34,38-octadecaene-26,28-diamine has a molecular weight of 1775.96 g/mol, XLogP of 30.44, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 24,30-bis(4-tert-butyl-2,6-diphenylphenyl)-4,5,7,10,11,12,32,34,35-nonadeuterio-33-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-26-N,26-N,28-N,28-N,18-pentakis-phenyl-21-oxa-2,24,30-triaza-14,37-diboraundecacyclo[20.17.1.12,9.125,29.03,8.014,40.015,20.023,38.031,36.013,42.037,41]dotetraconta-1(40),3(8),4,6,9,11,13(42),15(20),16,18,22,25,27,29(41),31(36),32,34,38-octadecaene-26,28-diamine is sourced from PubChem (CID 177099396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).