24-tert-butyl-21-[4-[2,6-dimethyl-4-(2,3,4,5,6-pentadeuterio-N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]-5,5,18-trimethyl-N,N-diphenyl-15-oxa-21-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22(27),23,25-dodecaen-8-amine

C82H67BN4O — CID 171468789

About 24-tert-butyl-21-[4-[2,6-dimethyl-4-(2,3,4,5,6-pentadeuterio-N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]-5,5,18-trimethyl-N,N-diphenyl-15-oxa-21-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22(27),23,25-dodecaen-8-amine

24-tert-butyl-21-[4-[2,6-dimethyl-4-(2,3,4,5,6-pentadeuterio-N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]-5,5,18-trimethyl-N,N-diphenyl-15-oxa-21-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22(27),23,25-dodecaen-8-amine (PubChem CID 171468789) has the molecular formula C82H67BN4O and a molecular weight of 1140.31 g/mol. Its IUPAC name is 24-tert-butyl-21-[4-[2,6-dimethyl-4-(2,3,4,5,6-pentadeuterio-N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]-5,5,18-trimethyl-N,N-diphenyl-15-oxa-21-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22(27),23,25-dodecaen-8-amine.

Molecular Properties

• Compound Name: 24-tert-butyl-21-[4-[2,6-dimethyl-4-(2,3,4,5,6-pentadeuterio-N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]-5,5,18-trimethyl-N,N-diphenyl-15-oxa-21-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22(27),23,25-dodecaen-8-amine
• PubChem CID: 171468789
• Molecular Formula: C82H67BN4O
• Molecular Weight: 1140.31 g/mol
• Exact Mass: 1139.57
• IUPAC Name: 24-tert-butyl-21-[4-[2,6-dimethyl-4-(2,3,4,5,6-pentadeuterio-N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]-5,5,18-trimethyl-N,N-diphenyl-15-oxa-21-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22(27),23,25-dodecaen-8-amine
• SMILES: [2H]c1c([2H])c([2H])c(N(c2cc(C)c(-c3ccc(N4c5cc(C(C)(C)C)ccc5B5c6cc7c(cc6Oc6cc(C)cc4c65)-c4ccc(N(c5ccccc5)c5ccccc5)cc4C7(C)C)cc3)c(C)c2)c2ccc3c(c2)c2ccccc2n3-c2ccccc2)c([2H])c1[2H]
• InChI: InChI=1S/C82H67BN4O/c1-52-43-76-80-78(44-52)88-77-50-67-65-40-38-63(84(57-23-13-9-14-24-57)58-25-15-10-16-26-58)49-69(65)82(7,8)70(67)51-72(77)83(80)71-41-35-56(81(4,5)6)47-75(71)87(76)61-36-33-55(34-37-61)79-53(2)45-64(46-54(79)3)85(59-27-17-11-18-28-59)62-39-42-74-68(48-62)66-31-21-22-32-73(66)86(74)60-29-19-12-20-30-60/h9-51H,1-8H3/i11D,17D,18D,27D,28D
• InChIKey: JIIBPKDVSXJCQT-PHZXLROFSA-N
• XLogP: 20.32
• TPSA: 23.88 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1140.31
LogP ≤ 5	20.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 24-tert-butyl-21-[4-[2,6-dimethyl-4-(2,3,4,5,6-pentadeuterio-N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]-5,5,18-trimethyl-N,N-diphenyl-15-oxa-21-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22(27),23,25-dodecaen-8-amine?

The IUPAC name of 24-tert-butyl-21-[4-[2,6-dimethyl-4-(2,3,4,5,6-pentadeuterio-N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]-5,5,18-trimethyl-N,N-diphenyl-15-oxa-21-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22(27),23,25-dodecaen-8-amine (CID 171468789) is 24-tert-butyl-21-[4-[2,6-dimethyl-4-(2,3,4,5,6-pentadeuterio-N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]-5,5,18-trimethyl-N,N-diphenyl-15-oxa-21-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22(27),23,25-dodecaen-8-amine.

What is the SMILES notation for 24-tert-butyl-21-[4-[2,6-dimethyl-4-(2,3,4,5,6-pentadeuterio-N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]-5,5,18-trimethyl-N,N-diphenyl-15-oxa-21-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22(27),23,25-dodecaen-8-amine?

The canonical SMILES for 24-tert-butyl-21-[4-[2,6-dimethyl-4-(2,3,4,5,6-pentadeuterio-N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]-5,5,18-trimethyl-N,N-diphenyl-15-oxa-21-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22(27),23,25-dodecaen-8-amine is [2H]c1c([2H])c([2H])c(N(c2cc(C)c(-c3ccc(N4c5cc(C(C)(C)C)ccc5B5c6cc7c(cc6Oc6cc(C)cc4c65)-c4ccc(N(c5ccccc5)c5ccccc5)cc4C7(C)C)cc3)c(C)c2)c2ccc3c(c2)c2ccccc2n3-c2ccccc2)c([2H])c1[2H].

What is the InChIKey of 24-tert-butyl-21-[4-[2,6-dimethyl-4-(2,3,4,5,6-pentadeuterio-N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]-5,5,18-trimethyl-N,N-diphenyl-15-oxa-21-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22(27),23,25-dodecaen-8-amine?

The InChIKey is JIIBPKDVSXJCQT-PHZXLROFSA-N. The full InChI is InChI=1S/C82H67BN4O/c1-52-43-76-80-78(44-52)88-77-50-67-65-40-38-63(84(57-23-13-9-14-24-57)58-25-15-10-16-26-58)49-69(65)82(7,8)70(67)51-72(77)83(80)71-41-35-56(81(4,5)6)47-75(71)87(76)61-36-33-55(34-37-61)79-53(2)45-64(46-54(79)3)85(59-27-17-11-18-28-59)62-39-42-74-68(48-62)66-31-21-22-32-73(66)86(74)60-29-19-12-20-30-60/h9-51H,1-8H3/i11D,17D,18D,27D,28D.

What are the key properties of 24-tert-butyl-21-[4-[2,6-dimethyl-4-(2,3,4,5,6-pentadeuterio-N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]-5,5,18-trimethyl-N,N-diphenyl-15-oxa-21-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22(27),23,25-dodecaen-8-amine?

24-tert-butyl-21-[4-[2,6-dimethyl-4-(2,3,4,5,6-pentadeuterio-N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]-5,5,18-trimethyl-N,N-diphenyl-15-oxa-21-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22(27),23,25-dodecaen-8-amine has a molecular weight of 1140.31 g/mol, XLogP of 20.32, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 24-tert-butyl-21-[4-[2,6-dimethyl-4-(2,3,4,5,6-pentadeuterio-N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]-5,5,18-trimethyl-N,N-diphenyl-15-oxa-21-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22(27),23,25-dodecaen-8-amine is sourced from PubChem (CID 171468789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).