N,N-bis(4-tert-butylphenyl)-26-phenyl-10-oxa-2,26-diaza-1-boranonacyclo[15.15.1.12,12.03,11.04,9.018,23.025,33.027,32.016,34]tetratriaconta-3(11),4,6,8,12(34),13,15,17(33),18,20,22,24,27(32),28,30-pentadecaen-30-amine

C56H46BN3O — CID 174126558

About N,N-bis(4-tert-butylphenyl)-26-phenyl-10-oxa-2,26-diaza-1-boranonacyclo[15.15.1.12,12.03,11.04,9.018,23.025,33.027,32.016,34]tetratriaconta-3(11),4,6,8,12(34),13,15,17(33),18,20,22,24,27(32),28,30-pentadecaen-30-amine

N,N-bis(4-tert-butylphenyl)-26-phenyl-10-oxa-2,26-diaza-1-boranonacyclo[15.15.1.12,12.03,11.04,9.018,23.025,33.027,32.016,34]tetratriaconta-3(11),4,6,8,12(34),13,15,17(33),18,20,22,24,27(32),28,30-pentadecaen-30-amine (PubChem CID 174126558) has the molecular formula C56H46BN3O and a molecular weight of 787.82 g/mol. Its IUPAC name is N,N-bis(4-tert-butylphenyl)-26-phenyl-10-oxa-2,26-diaza-1-boranonacyclo[15.15.1.12,12.03,11.04,9.018,23.025,33.027,32.016,34]tetratriaconta-3(11),4,6,8,12(34),13,15,17(33),18,20,22,24,27(32),28,30-pentadecaen-30-amine.

Molecular Properties

• Compound Name: N,N-bis(4-tert-butylphenyl)-26-phenyl-10-oxa-2,26-diaza-1-boranonacyclo[15.15.1.12,12.03,11.04,9.018,23.025,33.027,32.016,34]tetratriaconta-3(11),4,6,8,12(34),13,15,17(33),18,20,22,24,27(32),28,30-pentadecaen-30-amine
• PubChem CID: 174126558
• Molecular Formula: C56H46BN3O
• Molecular Weight: 787.82 g/mol
• Exact Mass: 787.37
• IUPAC Name: N,N-bis(4-tert-butylphenyl)-26-phenyl-10-oxa-2,26-diaza-1-boranonacyclo[15.15.1.12,12.03,11.04,9.018,23.025,33.027,32.016,34]tetratriaconta-3(11),4,6,8,12(34),13,15,17(33),18,20,22,24,27(32),28,30-pentadecaen-30-amine
• SMILES: CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)B2c4c(cc5ccccc5c4-c4cccc5c6oc7ccccc7c6n2c45)N3c2ccccc2)cc1
• InChI: InChI=1S/C56H46BN3O/c1-55(2,3)36-23-27-39(28-24-36)58(40-29-25-37(26-30-40)56(4,5)6)41-31-32-47-46(34-41)57-51-48(59(47)38-16-8-7-9-17-38)33-35-15-10-11-18-42(35)50(51)44-20-14-21-45-52(44)60(57)53-43-19-12-13-22-49(43)61-54(45)53/h7-34H,1-6H3
• InChIKey: ZPXLTCGCSMLKGR-UHFFFAOYSA-N
• XLogP: 14.18
• TPSA: 24.55 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.82
LogP ≤ 5	14.18
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)-26-phenyl-10-oxa-2,26-diaza-1-boranonacyclo[15.15.1.12,12.03,11.04,9.018,23.025,33.027,32.016,34]tetratriaconta-3(11),4,6,8,12(34),13,15,17(33),18,20,22,24,27(32),28,30-pentadecaen-30-amine?

The IUPAC name of N,N-bis(4-tert-butylphenyl)-26-phenyl-10-oxa-2,26-diaza-1-boranonacyclo[15.15.1.12,12.03,11.04,9.018,23.025,33.027,32.016,34]tetratriaconta-3(11),4,6,8,12(34),13,15,17(33),18,20,22,24,27(32),28,30-pentadecaen-30-amine (CID 174126558) is N,N-bis(4-tert-butylphenyl)-26-phenyl-10-oxa-2,26-diaza-1-boranonacyclo[15.15.1.12,12.03,11.04,9.018,23.025,33.027,32.016,34]tetratriaconta-3(11),4,6,8,12(34),13,15,17(33),18,20,22,24,27(32),28,30-pentadecaen-30-amine.

What is the SMILES notation for N,N-bis(4-tert-butylphenyl)-26-phenyl-10-oxa-2,26-diaza-1-boranonacyclo[15.15.1.12,12.03,11.04,9.018,23.025,33.027,32.016,34]tetratriaconta-3(11),4,6,8,12(34),13,15,17(33),18,20,22,24,27(32),28,30-pentadecaen-30-amine?

The canonical SMILES for N,N-bis(4-tert-butylphenyl)-26-phenyl-10-oxa-2,26-diaza-1-boranonacyclo[15.15.1.12,12.03,11.04,9.018,23.025,33.027,32.016,34]tetratriaconta-3(11),4,6,8,12(34),13,15,17(33),18,20,22,24,27(32),28,30-pentadecaen-30-amine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)B2c4c(cc5ccccc5c4-c4cccc5c6oc7ccccc7c6n2c45)N3c2ccccc2)cc1.

What is the InChIKey of N,N-bis(4-tert-butylphenyl)-26-phenyl-10-oxa-2,26-diaza-1-boranonacyclo[15.15.1.12,12.03,11.04,9.018,23.025,33.027,32.016,34]tetratriaconta-3(11),4,6,8,12(34),13,15,17(33),18,20,22,24,27(32),28,30-pentadecaen-30-amine?

The InChIKey is ZPXLTCGCSMLKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H46BN3O/c1-55(2,3)36-23-27-39(28-24-36)58(40-29-25-37(26-30-40)56(4,5)6)41-31-32-47-46(34-41)57-51-48(59(47)38-16-8-7-9-17-38)33-35-15-10-11-18-42(35)50(51)44-20-14-21-45-52(44)60(57)53-43-19-12-13-22-49(43)61-54(45)53/h7-34H,1-6H3.

What are the key properties of N,N-bis(4-tert-butylphenyl)-26-phenyl-10-oxa-2,26-diaza-1-boranonacyclo[15.15.1.12,12.03,11.04,9.018,23.025,33.027,32.016,34]tetratriaconta-3(11),4,6,8,12(34),13,15,17(33),18,20,22,24,27(32),28,30-pentadecaen-30-amine?

N,N-bis(4-tert-butylphenyl)-26-phenyl-10-oxa-2,26-diaza-1-boranonacyclo[15.15.1.12,12.03,11.04,9.018,23.025,33.027,32.016,34]tetratriaconta-3(11),4,6,8,12(34),13,15,17(33),18,20,22,24,27(32),28,30-pentadecaen-30-amine has a molecular weight of 787.82 g/mol, XLogP of 14.18, 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)-26-phenyl-10-oxa-2,26-diaza-1-boranonacyclo[15.15.1.12,12.03,11.04,9.018,23.025,33.027,32.016,34]tetratriaconta-3(11),4,6,8,12(34),13,15,17(33),18,20,22,24,27(32),28,30-pentadecaen-30-amine is sourced from PubChem (CID 174126558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).