N,N-bis(4-tert-butylphenyl)-9-(6,11,17-tritert-butyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaen-24-yl)carbazol-1-amine

C68H70BN3O — CID 170546600

About N,N-bis(4-tert-butylphenyl)-9-(6,11,17-tritert-butyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaen-24-yl)carbazol-1-amine

N,N-bis(4-tert-butylphenyl)-9-(6,11,17-tritert-butyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaen-24-yl)carbazol-1-amine (PubChem CID 170546600) has the molecular formula C68H70BN3O and a molecular weight of 956.14 g/mol. Its IUPAC name is N,N-bis(4-tert-butylphenyl)-9-(6,11,17-tritert-butyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaen-24-yl)carbazol-1-amine.

Molecular Properties

• Compound Name: N,N-bis(4-tert-butylphenyl)-9-(6,11,17-tritert-butyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaen-24-yl)carbazol-1-amine
• PubChem CID: 170546600
• Molecular Formula: C68H70BN3O
• Molecular Weight: 956.14 g/mol
• Exact Mass: 955.56
• IUPAC Name: N,N-bis(4-tert-butylphenyl)-9-(6,11,17-tritert-butyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaen-24-yl)carbazol-1-amine
• SMILES: CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cccc3c4ccccc4n(-c4cc5c6c(c4)-n4c7ccc(C(C)(C)C)cc7c7cc(C(C)(C)C)cc(c74)B6c4cc(C(C)(C)C)ccc4O5)c23)cc1
• InChI: InChI=1S/C68H70BN3O/c1-64(2,3)41-23-29-46(30-24-41)70(47-31-25-42(26-32-47)65(4,5)6)57-22-18-20-50-49-19-16-17-21-55(49)71(63(50)57)48-39-58-61-60(40-48)73-59-34-28-44(67(10,11)12)37-53(59)69(61)54-38-45(68(13,14)15)36-52-51-35-43(66(7,8)9)27-33-56(51)72(58)62(52)54/h16-40H,1-15H3
• InChIKey: ZHPVADSMVJFWGM-UHFFFAOYSA-N
• XLogP: 16.77
• TPSA: 22.33 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	956.14
LogP ≤ 5	16.77
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 N,N-bis(4-tert-butylphenyl)-9-(6,11,17-tritert-butyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaen-24-yl)carbazol-1-amine?

The IUPAC name of N,N-bis(4-tert-butylphenyl)-9-(6,11,17-tritert-butyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaen-24-yl)carbazol-1-amine (CID 170546600) is N,N-bis(4-tert-butylphenyl)-9-(6,11,17-tritert-butyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaen-24-yl)carbazol-1-amine.

What is the SMILES notation for N,N-bis(4-tert-butylphenyl)-9-(6,11,17-tritert-butyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaen-24-yl)carbazol-1-amine?

The canonical SMILES for N,N-bis(4-tert-butylphenyl)-9-(6,11,17-tritert-butyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaen-24-yl)carbazol-1-amine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cccc3c4ccccc4n(-c4cc5c6c(c4)-n4c7ccc(C(C)(C)C)cc7c7cc(C(C)(C)C)cc(c74)B6c4cc(C(C)(C)C)ccc4O5)c23)cc1.

What is the InChIKey of N,N-bis(4-tert-butylphenyl)-9-(6,11,17-tritert-butyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaen-24-yl)carbazol-1-amine?

The InChIKey is ZHPVADSMVJFWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H70BN3O/c1-64(2,3)41-23-29-46(30-24-41)70(47-31-25-42(26-32-47)65(4,5)6)57-22-18-20-50-49-19-16-17-21-55(49)71(63(50)57)48-39-58-61-60(40-48)73-59-34-28-44(67(10,11)12)37-53(59)69(61)54-38-45(68(13,14)15)36-52-51-35-43(66(7,8)9)27-33-56(51)72(58)62(52)54/h16-40H,1-15H3.

What are the key properties of N,N-bis(4-tert-butylphenyl)-9-(6,11,17-tritert-butyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaen-24-yl)carbazol-1-amine?

N,N-bis(4-tert-butylphenyl)-9-(6,11,17-tritert-butyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaen-24-yl)carbazol-1-amine has a molecular weight of 956.14 g/mol, XLogP of 16.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(4-tert-butylphenyl)-9-(6,11,17-tritert-butyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaen-24-yl)carbazol-1-amine is sourced from PubChem (CID 170546600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).