14-tert-butyl-N,N-bis(4-tert-butylphenyl)-26-phenyl-3-oxa-18,26-diaza-25-boranonacyclo[16.14.2.02,10.04,9.011,34.012,17.019,24.025,33.027,32]tetratriaconta-1(33),2(10),4,6,8,11(34),12(17),13,15,19(24),20,22,27,29,31-pentadecaen-21-amine

C60H54BN3O — CID 174126828

About 14-tert-butyl-N,N-bis(4-tert-butylphenyl)-26-phenyl-3-oxa-18,26-diaza-25-boranonacyclo[16.14.2.02,10.04,9.011,34.012,17.019,24.025,33.027,32]tetratriaconta-1(33),2(10),4,6,8,11(34),12(17),13,15,19(24),20,22,27,29,31-pentadecaen-21-amine

14-tert-butyl-N,N-bis(4-tert-butylphenyl)-26-phenyl-3-oxa-18,26-diaza-25-boranonacyclo[16.14.2.02,10.04,9.011,34.012,17.019,24.025,33.027,32]tetratriaconta-1(33),2(10),4,6,8,11(34),12(17),13,15,19(24),20,22,27,29,31-pentadecaen-21-amine (PubChem CID 174126828) has the molecular formula C60H54BN3O and a molecular weight of 843.92 g/mol. Its IUPAC name is 14-tert-butyl-N,N-bis(4-tert-butylphenyl)-26-phenyl-3-oxa-18,26-diaza-25-boranonacyclo[16.14.2.02,10.04,9.011,34.012,17.019,24.025,33.027,32]tetratriaconta-1(33),2(10),4,6,8,11(34),12(17),13,15,19(24),20,22,27,29,31-pentadecaen-21-amine.

Molecular Properties

• Compound Name: 14-tert-butyl-N,N-bis(4-tert-butylphenyl)-26-phenyl-3-oxa-18,26-diaza-25-boranonacyclo[16.14.2.02,10.04,9.011,34.012,17.019,24.025,33.027,32]tetratriaconta-1(33),2(10),4,6,8,11(34),12(17),13,15,19(24),20,22,27,29,31-pentadecaen-21-amine
• PubChem CID: 174126828
• Molecular Formula: C60H54BN3O
• Molecular Weight: 843.92 g/mol
• Exact Mass: 843.44
• IUPAC Name: 14-tert-butyl-N,N-bis(4-tert-butylphenyl)-26-phenyl-3-oxa-18,26-diaza-25-boranonacyclo[16.14.2.02,10.04,9.011,34.012,17.019,24.025,33.027,32]tetratriaconta-1(33),2(10),4,6,8,11(34),12(17),13,15,19(24),20,22,27,29,31-pentadecaen-21-amine
• SMILES: CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)-n2c4ccc(C(C)(C)C)cc4c4c5c(oc6ccccc65)c5c(c42)B3N(c2ccccc2)c2ccccc2-5)cc1
• InChI: InChI=1S/C60H54BN3O/c1-58(2,3)37-23-28-40(29-24-37)62(41-30-25-38(26-31-41)59(4,5)6)43-32-33-47-50(36-43)63-48-34-27-39(60(7,8)9)35-46(48)52-53-45-20-14-16-22-51(45)65-57(53)54-44-19-13-15-21-49(44)64(42-17-11-10-12-18-42)61(47)55(54)56(52)63/h10-36H,1-9H3
• InChIKey: PDPYDGDDSWWEHO-UHFFFAOYSA-N
• XLogP: 15.28
• TPSA: 24.55 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.92
LogP ≤ 5	15.28
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 14-tert-butyl-N,N-bis(4-tert-butylphenyl)-26-phenyl-3-oxa-18,26-diaza-25-boranonacyclo[16.14.2.02,10.04,9.011,34.012,17.019,24.025,33.027,32]tetratriaconta-1(33),2(10),4,6,8,11(34),12(17),13,15,19(24),20,22,27,29,31-pentadecaen-21-amine?

The IUPAC name of 14-tert-butyl-N,N-bis(4-tert-butylphenyl)-26-phenyl-3-oxa-18,26-diaza-25-boranonacyclo[16.14.2.02,10.04,9.011,34.012,17.019,24.025,33.027,32]tetratriaconta-1(33),2(10),4,6,8,11(34),12(17),13,15,19(24),20,22,27,29,31-pentadecaen-21-amine (CID 174126828) is 14-tert-butyl-N,N-bis(4-tert-butylphenyl)-26-phenyl-3-oxa-18,26-diaza-25-boranonacyclo[16.14.2.02,10.04,9.011,34.012,17.019,24.025,33.027,32]tetratriaconta-1(33),2(10),4,6,8,11(34),12(17),13,15,19(24),20,22,27,29,31-pentadecaen-21-amine.

What is the SMILES notation for 14-tert-butyl-N,N-bis(4-tert-butylphenyl)-26-phenyl-3-oxa-18,26-diaza-25-boranonacyclo[16.14.2.02,10.04,9.011,34.012,17.019,24.025,33.027,32]tetratriaconta-1(33),2(10),4,6,8,11(34),12(17),13,15,19(24),20,22,27,29,31-pentadecaen-21-amine?

The canonical SMILES for 14-tert-butyl-N,N-bis(4-tert-butylphenyl)-26-phenyl-3-oxa-18,26-diaza-25-boranonacyclo[16.14.2.02,10.04,9.011,34.012,17.019,24.025,33.027,32]tetratriaconta-1(33),2(10),4,6,8,11(34),12(17),13,15,19(24),20,22,27,29,31-pentadecaen-21-amine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)-n2c4ccc(C(C)(C)C)cc4c4c5c(oc6ccccc65)c5c(c42)B3N(c2ccccc2)c2ccccc2-5)cc1.

What is the InChIKey of 14-tert-butyl-N,N-bis(4-tert-butylphenyl)-26-phenyl-3-oxa-18,26-diaza-25-boranonacyclo[16.14.2.02,10.04,9.011,34.012,17.019,24.025,33.027,32]tetratriaconta-1(33),2(10),4,6,8,11(34),12(17),13,15,19(24),20,22,27,29,31-pentadecaen-21-amine?

The InChIKey is PDPYDGDDSWWEHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H54BN3O/c1-58(2,3)37-23-28-40(29-24-37)62(41-30-25-38(26-31-41)59(4,5)6)43-32-33-47-50(36-43)63-48-34-27-39(60(7,8)9)35-46(48)52-53-45-20-14-16-22-51(45)65-57(53)54-44-19-13-15-21-49(44)64(42-17-11-10-12-18-42)61(47)55(54)56(52)63/h10-36H,1-9H3.

What are the key properties of 14-tert-butyl-N,N-bis(4-tert-butylphenyl)-26-phenyl-3-oxa-18,26-diaza-25-boranonacyclo[16.14.2.02,10.04,9.011,34.012,17.019,24.025,33.027,32]tetratriaconta-1(33),2(10),4,6,8,11(34),12(17),13,15,19(24),20,22,27,29,31-pentadecaen-21-amine?

14-tert-butyl-N,N-bis(4-tert-butylphenyl)-26-phenyl-3-oxa-18,26-diaza-25-boranonacyclo[16.14.2.02,10.04,9.011,34.012,17.019,24.025,33.027,32]tetratriaconta-1(33),2(10),4,6,8,11(34),12(17),13,15,19(24),20,22,27,29,31-pentadecaen-21-amine has a molecular weight of 843.92 g/mol, XLogP of 15.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 14-tert-butyl-N,N-bis(4-tert-butylphenyl)-26-phenyl-3-oxa-18,26-diaza-25-boranonacyclo[16.14.2.02,10.04,9.011,34.012,17.019,24.025,33.027,32]tetratriaconta-1(33),2(10),4,6,8,11(34),12(17),13,15,19(24),20,22,27,29,31-pentadecaen-21-amine is sourced from PubChem (CID 174126828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).