21-(4-tert-butylphenyl)-13-(4-tert-butyl-2-phenylphenyl)-N,N-bis(3-phenylphenyl)-3,31-dioxa-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

C80H62BN3O2 — CID 174130462

About 21-(4-tert-butylphenyl)-13-(4-tert-butyl-2-phenylphenyl)-N,N-bis(3-phenylphenyl)-3,31-dioxa-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)-N,N-bis(3-phenylphenyl)-3,31-dioxa-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 174130462) has the molecular formula C80H62BN3O2 and a molecular weight of 1108.21 g/mol. Its IUPAC name is 21-(4-tert-butylphenyl)-13-(4-tert-butyl-2-phenylphenyl)-N,N-bis(3-phenylphenyl)-3,31-dioxa-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)-N,N-bis(3-phenylphenyl)-3,31-dioxa-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: 174130462
• Molecular Formula: C80H62BN3O2
• Molecular Weight: 1108.21 g/mol
• Exact Mass: 1107.49
• IUPAC Name: 21-(4-tert-butylphenyl)-13-(4-tert-butyl-2-phenylphenyl)-N,N-bis(3-phenylphenyl)-3,31-dioxa-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(oc6ccccc65)c(c43)-c3cc4oc5ccccc5c4cc32)cc1
• InChI: InChI=1S/C80H62BN3O2/c1-79(2,3)56-36-39-58(40-37-56)84-70-48-65-62-32-16-18-34-73(62)85-75(65)50-67(70)76-77-72(49-66-63-33-17-19-35-74(63)86-78(66)76)83(69-43-38-57(80(4,5)6)46-64(69)53-26-14-9-15-27-53)71-47-61(41-42-68(71)81(77)84)82(59-30-20-28-54(44-59)51-22-10-7-11-23-51)60-31-21-29-55(45-60)52-24-12-8-13-25-52/h7-50H,1-6H3
• InChIKey: WAXDQEFLVFJMEL-UHFFFAOYSA-N
• XLogP: 21.26
• TPSA: 36.00 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1108.21
LogP ≤ 5	21.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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)-N,N-bis(3-phenylphenyl)-3,31-dioxa-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)-N,N-bis(3-phenylphenyl)-3,31-dioxa-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 174130462) is 21-(4-tert-butylphenyl)-13-(4-tert-butyl-2-phenylphenyl)-N,N-bis(3-phenylphenyl)-3,31-dioxa-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)-N,N-bis(3-phenylphenyl)-3,31-dioxa-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)-N,N-bis(3-phenylphenyl)-3,31-dioxa-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(oc6ccccc65)c(c43)-c3cc4oc5ccccc5c4cc32)cc1.

What is the InChIKey of 21-(4-tert-butylphenyl)-13-(4-tert-butyl-2-phenylphenyl)-N,N-bis(3-phenylphenyl)-3,31-dioxa-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 WAXDQEFLVFJMEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H62BN3O2/c1-79(2,3)56-36-39-58(40-37-56)84-70-48-65-62-32-16-18-34-73(62)85-75(65)50-67(70)76-77-72(49-66-63-33-17-19-35-74(63)86-78(66)76)83(69-43-38-57(80(4,5)6)46-64(69)53-26-14-9-15-27-53)71-47-61(41-42-68(71)81(77)84)82(59-30-20-28-54(44-59)51-22-10-7-11-23-51)60-31-21-29-55(45-60)52-24-12-8-13-25-52/h7-50H,1-6H3.

What are the key properties of 21-(4-tert-butylphenyl)-13-(4-tert-butyl-2-phenylphenyl)-N,N-bis(3-phenylphenyl)-3,31-dioxa-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)-N,N-bis(3-phenylphenyl)-3,31-dioxa-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 1108.21 g/mol, XLogP of 21.26, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 21-(4-tert-butylphenyl)-13-(4-tert-butyl-2-phenylphenyl)-N,N-bis(3-phenylphenyl)-3,31-dioxa-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 174130462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).