6,8,14,26-tetratert-butyl-2-(4-tert-butylphenyl)-N,N-bis(4-phenylphenyl)-4-oxa-2,17-diaza-1-boraoctacyclo[14.12.1.117,24.03,11.05,10.012,29.018,23.028,30]triaconta-3(11),5(10),6,8,12(29),13,15,18(23),19,21,24(30),25,27-tridecaen-21-amine

C76H76BN3O — CID 176721597

About 6,8,14,26-tetratert-butyl-2-(4-tert-butylphenyl)-N,N-bis(4-phenylphenyl)-4-oxa-2,17-diaza-1-boraoctacyclo[14.12.1.117,24.03,11.05,10.012,29.018,23.028,30]triaconta-3(11),5(10),6,8,12(29),13,15,18(23),19,21,24(30),25,27-tridecaen-21-amine

6,8,14,26-tetratert-butyl-2-(4-tert-butylphenyl)-N,N-bis(4-phenylphenyl)-4-oxa-2,17-diaza-1-boraoctacyclo[14.12.1.117,24.03,11.05,10.012,29.018,23.028,30]triaconta-3(11),5(10),6,8,12(29),13,15,18(23),19,21,24(30),25,27-tridecaen-21-amine (PubChem CID 176721597) has the molecular formula C76H76BN3O and a molecular weight of 1058.28 g/mol. Its IUPAC name is 6,8,14,26-tetratert-butyl-2-(4-tert-butylphenyl)-N,N-bis(4-phenylphenyl)-4-oxa-2,17-diaza-1-boraoctacyclo[14.12.1.117,24.03,11.05,10.012,29.018,23.028,30]triaconta-3(11),5(10),6,8,12(29),13,15,18(23),19,21,24(30),25,27-tridecaen-21-amine.

Molecular Properties

• Compound Name: 6,8,14,26-tetratert-butyl-2-(4-tert-butylphenyl)-N,N-bis(4-phenylphenyl)-4-oxa-2,17-diaza-1-boraoctacyclo[14.12.1.117,24.03,11.05,10.012,29.018,23.028,30]triaconta-3(11),5(10),6,8,12(29),13,15,18(23),19,21,24(30),25,27-tridecaen-21-amine
• PubChem CID: 176721597
• Molecular Formula: C76H76BN3O
• Molecular Weight: 1058.28 g/mol
• Exact Mass: 1057.61
• IUPAC Name: 6,8,14,26-tetratert-butyl-2-(4-tert-butylphenyl)-N,N-bis(4-phenylphenyl)-4-oxa-2,17-diaza-1-boraoctacyclo[14.12.1.117,24.03,11.05,10.012,29.018,23.028,30]triaconta-3(11),5(10),6,8,12(29),13,15,18(23),19,21,24(30),25,27-tridecaen-21-amine
• SMILES: CC(C)(C)c1ccc(N2B3c4c(cc(C(C)(C)C)cc4-n4c5ccc(N(c6ccc(-c7ccccc7)cc6)c6ccc(-c7ccccc7)cc6)cc5c5cc(C(C)(C)C)cc3c54)-c3c2oc2c(C(C)(C)C)cc(C(C)(C)C)cc32)cc1
• InChI: InChI=1S/C76H76BN3O/c1-72(2,3)51-30-36-57(37-31-51)80-71-67(62-42-52(73(4,5)6)43-63(70(62)81-71)76(13,14)15)61-41-54(75(10,11)12)45-66-68(61)77(80)64-44-53(74(7,8)9)40-60-59-46-58(38-39-65(59)79(66)69(60)64)78(55-32-26-49(27-33-55)47-22-18-16-19-23-47)56-34-28-50(29-35-56)48-24-20-17-21-25-48/h16-46H,1-15H3
• InChIKey: LVDMAKOWTRVTNI-UHFFFAOYSA-N
• XLogP: 20.06
• TPSA: 24.55 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1058.28
LogP ≤ 5	20.06
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 6,8,14,26-tetratert-butyl-2-(4-tert-butylphenyl)-N,N-bis(4-phenylphenyl)-4-oxa-2,17-diaza-1-boraoctacyclo[14.12.1.117,24.03,11.05,10.012,29.018,23.028,30]triaconta-3(11),5(10),6,8,12(29),13,15,18(23),19,21,24(30),25,27-tridecaen-21-amine?

The IUPAC name of 6,8,14,26-tetratert-butyl-2-(4-tert-butylphenyl)-N,N-bis(4-phenylphenyl)-4-oxa-2,17-diaza-1-boraoctacyclo[14.12.1.117,24.03,11.05,10.012,29.018,23.028,30]triaconta-3(11),5(10),6,8,12(29),13,15,18(23),19,21,24(30),25,27-tridecaen-21-amine (CID 176721597) is 6,8,14,26-tetratert-butyl-2-(4-tert-butylphenyl)-N,N-bis(4-phenylphenyl)-4-oxa-2,17-diaza-1-boraoctacyclo[14.12.1.117,24.03,11.05,10.012,29.018,23.028,30]triaconta-3(11),5(10),6,8,12(29),13,15,18(23),19,21,24(30),25,27-tridecaen-21-amine.

What is the SMILES notation for 6,8,14,26-tetratert-butyl-2-(4-tert-butylphenyl)-N,N-bis(4-phenylphenyl)-4-oxa-2,17-diaza-1-boraoctacyclo[14.12.1.117,24.03,11.05,10.012,29.018,23.028,30]triaconta-3(11),5(10),6,8,12(29),13,15,18(23),19,21,24(30),25,27-tridecaen-21-amine?

The canonical SMILES for 6,8,14,26-tetratert-butyl-2-(4-tert-butylphenyl)-N,N-bis(4-phenylphenyl)-4-oxa-2,17-diaza-1-boraoctacyclo[14.12.1.117,24.03,11.05,10.012,29.018,23.028,30]triaconta-3(11),5(10),6,8,12(29),13,15,18(23),19,21,24(30),25,27-tridecaen-21-amine is CC(C)(C)c1ccc(N2B3c4c(cc(C(C)(C)C)cc4-n4c5ccc(N(c6ccc(-c7ccccc7)cc6)c6ccc(-c7ccccc7)cc6)cc5c5cc(C(C)(C)C)cc3c54)-c3c2oc2c(C(C)(C)C)cc(C(C)(C)C)cc32)cc1.

What is the InChIKey of 6,8,14,26-tetratert-butyl-2-(4-tert-butylphenyl)-N,N-bis(4-phenylphenyl)-4-oxa-2,17-diaza-1-boraoctacyclo[14.12.1.117,24.03,11.05,10.012,29.018,23.028,30]triaconta-3(11),5(10),6,8,12(29),13,15,18(23),19,21,24(30),25,27-tridecaen-21-amine?

The InChIKey is LVDMAKOWTRVTNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H76BN3O/c1-72(2,3)51-30-36-57(37-31-51)80-71-67(62-42-52(73(4,5)6)43-63(70(62)81-71)76(13,14)15)61-41-54(75(10,11)12)45-66-68(61)77(80)64-44-53(74(7,8)9)40-60-59-46-58(38-39-65(59)79(66)69(60)64)78(55-32-26-49(27-33-55)47-22-18-16-19-23-47)56-34-28-50(29-35-56)48-24-20-17-21-25-48/h16-46H,1-15H3.

What are the key properties of 6,8,14,26-tetratert-butyl-2-(4-tert-butylphenyl)-N,N-bis(4-phenylphenyl)-4-oxa-2,17-diaza-1-boraoctacyclo[14.12.1.117,24.03,11.05,10.012,29.018,23.028,30]triaconta-3(11),5(10),6,8,12(29),13,15,18(23),19,21,24(30),25,27-tridecaen-21-amine?

6,8,14,26-tetratert-butyl-2-(4-tert-butylphenyl)-N,N-bis(4-phenylphenyl)-4-oxa-2,17-diaza-1-boraoctacyclo[14.12.1.117,24.03,11.05,10.012,29.018,23.028,30]triaconta-3(11),5(10),6,8,12(29),13,15,18(23),19,21,24(30),25,27-tridecaen-21-amine has a molecular weight of 1058.28 g/mol, XLogP of 20.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6,8,14,26-tetratert-butyl-2-(4-tert-butylphenyl)-N,N-bis(4-phenylphenyl)-4-oxa-2,17-diaza-1-boraoctacyclo[14.12.1.117,24.03,11.05,10.012,29.018,23.028,30]triaconta-3(11),5(10),6,8,12(29),13,15,18(23),19,21,24(30),25,27-tridecaen-21-amine is sourced from PubChem (CID 176721597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).