15,21-bis(2,6-diphenylphenyl)-24-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-N,N,5,5-tetraphenyl-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-18-amine

C97H65BN4 — CID 169076736

About 15,21-bis(2,6-diphenylphenyl)-24-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-N,N,5,5-tetraphenyl-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-18-amine

15,21-bis(2,6-diphenylphenyl)-24-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-N,N,5,5-tetraphenyl-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-18-amine (PubChem CID 169076736) has the molecular formula C97H65BN4 and a molecular weight of 1305.48 g/mol. Its IUPAC name is 15,21-bis(2,6-diphenylphenyl)-24-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-N,N,5,5-tetraphenyl-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-18-amine.

Molecular Properties

• Compound Name: 15,21-bis(2,6-diphenylphenyl)-24-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-N,N,5,5-tetraphenyl-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-18-amine
• PubChem CID: 169076736
• Molecular Formula: C97H65BN4
• Molecular Weight: 1305.48 g/mol
• Exact Mass: 1304.58
• IUPAC Name: 15,21-bis(2,6-diphenylphenyl)-24-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-N,N,5,5-tetraphenyl-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-18-amine
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1c(-c3ccccc3)cccc1-c1ccccc1)c1cc(N(c3ccccc3)c3ccccc3)cc3c1B2c1cc2c(cc1N3c1c(-c3ccccc3)cccc1-c1ccccc1)-c1ccccc1C2(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C97H65BN4/c1-9-33-66(34-10-1)76-52-31-53-77(67-35-11-2-12-36-67)95(76)101-90-61-74(100-88-57-29-26-50-81(88)82-51-27-30-58-89(82)100)59-60-86(90)98-87-65-85-83(80-49-25-28-56-84(80)97(85,70-41-17-5-18-42-70)71-43-19-6-20-44-71)64-91(87)102(96-78(68-37-13-3-14-38-68)54-32-55-79(96)69-39-15-4-16-40-69)93-63-75(62-92(101)94(93)98)99(72-45-21-7-22-46-72)73-47-23-8-24-48-73/h1-65H/i26D,27D,29D,30D,50D,51D,57D,58D
• InChIKey: DALUVCCXVGNVQO-NOOKFEKXSA-N
• XLogP: 23.37
• TPSA: 14.65 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1305.48
LogP ≤ 5	23.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 15,21-bis(2,6-diphenylphenyl)-24-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-N,N,5,5-tetraphenyl-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-18-amine?

The IUPAC name of 15,21-bis(2,6-diphenylphenyl)-24-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-N,N,5,5-tetraphenyl-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-18-amine (CID 169076736) is 15,21-bis(2,6-diphenylphenyl)-24-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-N,N,5,5-tetraphenyl-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-18-amine.

What is the SMILES notation for 15,21-bis(2,6-diphenylphenyl)-24-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-N,N,5,5-tetraphenyl-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-18-amine?

The canonical SMILES for 15,21-bis(2,6-diphenylphenyl)-24-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-N,N,5,5-tetraphenyl-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-18-amine is [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1c(-c3ccccc3)cccc1-c1ccccc1)c1cc(N(c3ccccc3)c3ccccc3)cc3c1B2c1cc2c(cc1N3c1c(-c3ccccc3)cccc1-c1ccccc1)-c1ccccc1C2(c1ccccc1)c1ccccc1.

What is the InChIKey of 15,21-bis(2,6-diphenylphenyl)-24-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-N,N,5,5-tetraphenyl-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-18-amine?

The InChIKey is DALUVCCXVGNVQO-NOOKFEKXSA-N. The full InChI is InChI=1S/C97H65BN4/c1-9-33-66(34-10-1)76-52-31-53-77(67-35-11-2-12-36-67)95(76)101-90-61-74(100-88-57-29-26-50-81(88)82-51-27-30-58-89(82)100)59-60-86(90)98-87-65-85-83(80-49-25-28-56-84(80)97(85,70-41-17-5-18-42-70)71-43-19-6-20-44-71)64-91(87)102(96-78(68-37-13-3-14-38-68)54-32-55-79(96)69-39-15-4-16-40-69)93-63-75(62-92(101)94(93)98)99(72-45-21-7-22-46-72)73-47-23-8-24-48-73/h1-65H/i26D,27D,29D,30D,50D,51D,57D,58D.

What are the key properties of 15,21-bis(2,6-diphenylphenyl)-24-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-N,N,5,5-tetraphenyl-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-18-amine?

15,21-bis(2,6-diphenylphenyl)-24-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-N,N,5,5-tetraphenyl-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-18-amine has a molecular weight of 1305.48 g/mol, XLogP of 23.37, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 15,21-bis(2,6-diphenylphenyl)-24-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-N,N,5,5-tetraphenyl-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-18-amine is sourced from PubChem (CID 169076736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).