N,N-diphenyl-32-(4-phenylphenyl)-4,9-bis(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-27-oxa-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.020,28.021,26.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(33),19(31),20(28),21,23,25,29-pentadecaen-16-amine

C74H58BN3O — CID 174017262

About N,N-diphenyl-32-(4-phenylphenyl)-4,9-bis(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-27-oxa-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.020,28.021,26.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(33),19(31),20(28),21,23,25,29-pentadecaen-16-amine

N,N-diphenyl-32-(4-phenylphenyl)-4,9-bis(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-27-oxa-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.020,28.021,26.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(33),19(31),20(28),21,23,25,29-pentadecaen-16-amine (PubChem CID 174017262) has the molecular formula C74H58BN3O and a molecular weight of 1016.11 g/mol. Its IUPAC name is N,N-diphenyl-32-(4-phenylphenyl)-4,9-bis(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-27-oxa-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.020,28.021,26.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(33),19(31),20(28),21,23,25,29-pentadecaen-16-amine.

Molecular Properties

• Compound Name: N,N-diphenyl-32-(4-phenylphenyl)-4,9-bis(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-27-oxa-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.020,28.021,26.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(33),19(31),20(28),21,23,25,29-pentadecaen-16-amine
• PubChem CID: 174017262
• Molecular Formula: C74H58BN3O
• Molecular Weight: 1016.11 g/mol
• Exact Mass: 1015.47
• IUPAC Name: N,N-diphenyl-32-(4-phenylphenyl)-4,9-bis(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-27-oxa-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.020,28.021,26.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(33),19(31),20(28),21,23,25,29-pentadecaen-16-amine
• SMILES: c1ccc(-c2ccc(N3B4c5c(cc(N(c6ccccc6)c6ccccc6)cc5-n5c6ccc(C78CC9CC%10CC(C7)C%109C8)cc6c6cc(C78CC9CC%10CC(C7)C%109C8)cc4c65)-c4c3ccc3oc5ccccc5c43)cc2)cc1
• InChI: InChI=1S/C74H58BN3O/c1-4-12-43(13-5-1)44-20-23-55(24-21-44)78-63-26-27-66-68(57-18-10-11-19-65(57)79-66)67(63)60-35-56(76(53-14-6-2-7-15-53)54-16-8-3-9-17-54)36-64-69(60)75(78)61-34-46(72-39-51-30-48-31-52(40-72)74(48,51)42-72)33-59-58-32-45(22-25-62(58)77(64)70(59)61)71-37-49-28-47-29-50(38-71)73(47,49)41-71/h1-27,32-36,47-52H,28-31,37-42H2
• InChIKey: HAINAVASPRZDNP-UHFFFAOYSA-N
• XLogP: 17.21
• TPSA: 24.55 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1016.11
LogP ≤ 5	17.21
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-diphenyl-32-(4-phenylphenyl)-4,9-bis(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-27-oxa-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.020,28.021,26.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(33),19(31),20(28),21,23,25,29-pentadecaen-16-amine?

The IUPAC name of N,N-diphenyl-32-(4-phenylphenyl)-4,9-bis(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-27-oxa-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.020,28.021,26.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(33),19(31),20(28),21,23,25,29-pentadecaen-16-amine (CID 174017262) is N,N-diphenyl-32-(4-phenylphenyl)-4,9-bis(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-27-oxa-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.020,28.021,26.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(33),19(31),20(28),21,23,25,29-pentadecaen-16-amine.

What is the SMILES notation for N,N-diphenyl-32-(4-phenylphenyl)-4,9-bis(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-27-oxa-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.020,28.021,26.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(33),19(31),20(28),21,23,25,29-pentadecaen-16-amine?

The canonical SMILES for N,N-diphenyl-32-(4-phenylphenyl)-4,9-bis(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-27-oxa-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.020,28.021,26.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(33),19(31),20(28),21,23,25,29-pentadecaen-16-amine is c1ccc(-c2ccc(N3B4c5c(cc(N(c6ccccc6)c6ccccc6)cc5-n5c6ccc(C78CC9CC%10CC(C7)C%109C8)cc6c6cc(C78CC9CC%10CC(C7)C%109C8)cc4c65)-c4c3ccc3oc5ccccc5c43)cc2)cc1.

What is the InChIKey of N,N-diphenyl-32-(4-phenylphenyl)-4,9-bis(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-27-oxa-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.020,28.021,26.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(33),19(31),20(28),21,23,25,29-pentadecaen-16-amine?

The InChIKey is HAINAVASPRZDNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H58BN3O/c1-4-12-43(13-5-1)44-20-23-55(24-21-44)78-63-26-27-66-68(57-18-10-11-19-65(57)79-66)67(63)60-35-56(76(53-14-6-2-7-15-53)54-16-8-3-9-17-54)36-64-69(60)75(78)61-34-46(72-39-51-30-48-31-52(40-72)74(48,51)42-72)33-59-58-32-45(22-25-62(58)77(64)70(59)61)71-37-49-28-47-29-50(38-71)73(47,49)41-71/h1-27,32-36,47-52H,28-31,37-42H2.

What are the key properties of N,N-diphenyl-32-(4-phenylphenyl)-4,9-bis(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-27-oxa-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.020,28.021,26.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(33),19(31),20(28),21,23,25,29-pentadecaen-16-amine?

N,N-diphenyl-32-(4-phenylphenyl)-4,9-bis(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-27-oxa-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.020,28.021,26.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(33),19(31),20(28),21,23,25,29-pentadecaen-16-amine has a molecular weight of 1016.11 g/mol, XLogP of 17.21, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diphenyl-32-(4-phenylphenyl)-4,9-bis(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-27-oxa-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.020,28.021,26.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(33),19(31),20(28),21,23,25,29-pentadecaen-16-amine is sourced from PubChem (CID 174017262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).