21-(4-tert-butylphenyl)-13-(4-tert-butyl-2-phenylphenyl)-3,3-dimethyl-N,N-bis(3-phenylphenyl)-31-oxa-13,21-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.024,32.025,30]pentatriaconta-1,4,6,8,10,12(35),14(19),15,17,22(34),23,25,27,29,32-pentadecaen-16-amine

C83H68BN3O — CID 174128420

About 21-(4-tert-butylphenyl)-13-(4-tert-butyl-2-phenylphenyl)-3,3-dimethyl-N,N-bis(3-phenylphenyl)-31-oxa-13,21-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.024,32.025,30]pentatriaconta-1,4,6,8,10,12(35),14(19),15,17,22(34),23,25,27,29,32-pentadecaen-16-amine

21-(4-tert-butylphenyl)-13-(4-tert-butyl-2-phenylphenyl)-3,3-dimethyl-N,N-bis(3-phenylphenyl)-31-oxa-13,21-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.024,32.025,30]pentatriaconta-1,4,6,8,10,12(35),14(19),15,17,22(34),23,25,27,29,32-pentadecaen-16-amine (PubChem CID 174128420) has the molecular formula C83H68BN3O and a molecular weight of 1134.29 g/mol. Its IUPAC name is 21-(4-tert-butylphenyl)-13-(4-tert-butyl-2-phenylphenyl)-3,3-dimethyl-N,N-bis(3-phenylphenyl)-31-oxa-13,21-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.024,32.025,30]pentatriaconta-1,4,6,8,10,12(35),14(19),15,17,22(34),23,25,27,29,32-pentadecaen-16-amine.

Molecular Properties

• Compound Name: 21-(4-tert-butylphenyl)-13-(4-tert-butyl-2-phenylphenyl)-3,3-dimethyl-N,N-bis(3-phenylphenyl)-31-oxa-13,21-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.024,32.025,30]pentatriaconta-1,4,6,8,10,12(35),14(19),15,17,22(34),23,25,27,29,32-pentadecaen-16-amine
• PubChem CID: 174128420
• Molecular Formula: C83H68BN3O
• Molecular Weight: 1134.29 g/mol
• Exact Mass: 1133.55
• IUPAC Name: 21-(4-tert-butylphenyl)-13-(4-tert-butyl-2-phenylphenyl)-3,3-dimethyl-N,N-bis(3-phenylphenyl)-31-oxa-13,21-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.024,32.025,30]pentatriaconta-1,4,6,8,10,12(35),14(19),15,17,22(34),23,25,27,29,32-pentadecaen-16-amine
• SMILES: CC(C)(C)c1ccc(N2B3c4ccc(N(c5cccc(-c6ccccc6)c5)c5cccc(-c6ccccc6)c5)cc4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4cc5c(c(c43)-c3cc4oc6ccccc6c4cc32)C(C)(C)c2ccccc2-5)cc1
• InChI: InChI=1S/C83H68BN3O/c1-81(2,3)58-38-41-60(42-39-58)87-73-50-67-65-35-19-21-37-76(65)88-77(67)52-69(73)78-79-68(64-34-18-20-36-70(64)83(79,7)8)51-75-80(78)84(87)71-44-43-63(49-74(71)86(75)72-45-40-59(82(4,5)6)48-66(72)55-28-16-11-17-29-55)85(61-32-22-30-56(46-61)53-24-12-9-13-25-53)62-33-23-31-57(47-62)54-26-14-10-15-27-54/h9-52H,1-8H3
• InChIKey: WNEGONQVBLGTMA-UHFFFAOYSA-N
• XLogP: 21.67
• TPSA: 22.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1134.29
LogP ≤ 5	21.67
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 21-(4-tert-butylphenyl)-13-(4-tert-butyl-2-phenylphenyl)-3,3-dimethyl-N,N-bis(3-phenylphenyl)-31-oxa-13,21-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.024,32.025,30]pentatriaconta-1,4,6,8,10,12(35),14(19),15,17,22(34),23,25,27,29,32-pentadecaen-16-amine?

The IUPAC name of 21-(4-tert-butylphenyl)-13-(4-tert-butyl-2-phenylphenyl)-3,3-dimethyl-N,N-bis(3-phenylphenyl)-31-oxa-13,21-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.024,32.025,30]pentatriaconta-1,4,6,8,10,12(35),14(19),15,17,22(34),23,25,27,29,32-pentadecaen-16-amine (CID 174128420) is 21-(4-tert-butylphenyl)-13-(4-tert-butyl-2-phenylphenyl)-3,3-dimethyl-N,N-bis(3-phenylphenyl)-31-oxa-13,21-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.024,32.025,30]pentatriaconta-1,4,6,8,10,12(35),14(19),15,17,22(34),23,25,27,29,32-pentadecaen-16-amine.

What is the SMILES notation for 21-(4-tert-butylphenyl)-13-(4-tert-butyl-2-phenylphenyl)-3,3-dimethyl-N,N-bis(3-phenylphenyl)-31-oxa-13,21-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.024,32.025,30]pentatriaconta-1,4,6,8,10,12(35),14(19),15,17,22(34),23,25,27,29,32-pentadecaen-16-amine?

The canonical SMILES for 21-(4-tert-butylphenyl)-13-(4-tert-butyl-2-phenylphenyl)-3,3-dimethyl-N,N-bis(3-phenylphenyl)-31-oxa-13,21-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.024,32.025,30]pentatriaconta-1,4,6,8,10,12(35),14(19),15,17,22(34),23,25,27,29,32-pentadecaen-16-amine is CC(C)(C)c1ccc(N2B3c4ccc(N(c5cccc(-c6ccccc6)c5)c5cccc(-c6ccccc6)c5)cc4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4cc5c(c(c43)-c3cc4oc6ccccc6c4cc32)C(C)(C)c2ccccc2-5)cc1.

What is the InChIKey of 21-(4-tert-butylphenyl)-13-(4-tert-butyl-2-phenylphenyl)-3,3-dimethyl-N,N-bis(3-phenylphenyl)-31-oxa-13,21-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.024,32.025,30]pentatriaconta-1,4,6,8,10,12(35),14(19),15,17,22(34),23,25,27,29,32-pentadecaen-16-amine?

The InChIKey is WNEGONQVBLGTMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H68BN3O/c1-81(2,3)58-38-41-60(42-39-58)87-73-50-67-65-35-19-21-37-76(65)88-77(67)52-69(73)78-79-68(64-34-18-20-36-70(64)83(79,7)8)51-75-80(78)84(87)71-44-43-63(49-74(71)86(75)72-45-40-59(82(4,5)6)48-66(72)55-28-16-11-17-29-55)85(61-32-22-30-56(46-61)53-24-12-9-13-25-53)62-33-23-31-57(47-62)54-26-14-10-15-27-54/h9-52H,1-8H3.

What are the key properties of 21-(4-tert-butylphenyl)-13-(4-tert-butyl-2-phenylphenyl)-3,3-dimethyl-N,N-bis(3-phenylphenyl)-31-oxa-13,21-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.024,32.025,30]pentatriaconta-1,4,6,8,10,12(35),14(19),15,17,22(34),23,25,27,29,32-pentadecaen-16-amine?

21-(4-tert-butylphenyl)-13-(4-tert-butyl-2-phenylphenyl)-3,3-dimethyl-N,N-bis(3-phenylphenyl)-31-oxa-13,21-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.024,32.025,30]pentatriaconta-1,4,6,8,10,12(35),14(19),15,17,22(34),23,25,27,29,32-pentadecaen-16-amine has a molecular weight of 1134.29 g/mol, XLogP of 21.67, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 21-(4-tert-butylphenyl)-13-(4-tert-butyl-2-phenylphenyl)-3,3-dimethyl-N,N-bis(3-phenylphenyl)-31-oxa-13,21-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.024,32.025,30]pentatriaconta-1,4,6,8,10,12(35),14(19),15,17,22(34),23,25,27,29,32-pentadecaen-16-amine is sourced from PubChem (CID 174128420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).