17,23-bis(4-tert-butylphenyl)-1,10,10,13,13,29-hexamethyl-N,N-diphenyl-25-oxa-17,23-diaza-6-boranonacyclo[27.2.2.16,18.02,28.04,26.05,24.07,16.09,14.022,34]tetratriaconta-2(28),3,5(24),7,9(14),15,18(34),19,21,26-decaen-20-amine

C68H72BN3O — CID 163953042

About 17,23-bis(4-tert-butylphenyl)-1,10,10,13,13,29-hexamethyl-N,N-diphenyl-25-oxa-17,23-diaza-6-boranonacyclo[27.2.2.16,18.02,28.04,26.05,24.07,16.09,14.022,34]tetratriaconta-2(28),3,5(24),7,9(14),15,18(34),19,21,26-decaen-20-amine

17,23-bis(4-tert-butylphenyl)-1,10,10,13,13,29-hexamethyl-N,N-diphenyl-25-oxa-17,23-diaza-6-boranonacyclo[27.2.2.16,18.02,28.04,26.05,24.07,16.09,14.022,34]tetratriaconta-2(28),3,5(24),7,9(14),15,18(34),19,21,26-decaen-20-amine (PubChem CID 163953042) has the molecular formula C68H72BN3O and a molecular weight of 958.16 g/mol. Its IUPAC name is 17,23-bis(4-tert-butylphenyl)-1,10,10,13,13,29-hexamethyl-N,N-diphenyl-25-oxa-17,23-diaza-6-boranonacyclo[27.2.2.16,18.02,28.04,26.05,24.07,16.09,14.022,34]tetratriaconta-2(28),3,5(24),7,9(14),15,18(34),19,21,26-decaen-20-amine.

Molecular Properties

• Compound Name: 17,23-bis(4-tert-butylphenyl)-1,10,10,13,13,29-hexamethyl-N,N-diphenyl-25-oxa-17,23-diaza-6-boranonacyclo[27.2.2.16,18.02,28.04,26.05,24.07,16.09,14.022,34]tetratriaconta-2(28),3,5(24),7,9(14),15,18(34),19,21,26-decaen-20-amine
• PubChem CID: 163953042
• Molecular Formula: C68H72BN3O
• Molecular Weight: 958.16 g/mol
• Exact Mass: 957.58
• IUPAC Name: 17,23-bis(4-tert-butylphenyl)-1,10,10,13,13,29-hexamethyl-N,N-diphenyl-25-oxa-17,23-diaza-6-boranonacyclo[27.2.2.16,18.02,28.04,26.05,24.07,16.09,14.022,34]tetratriaconta-2(28),3,5(24),7,9(14),15,18(34),19,21,26-decaen-20-amine
• SMILES: CC(C)(C)c1ccc(N2c3cc4c(cc3B3c5c2cc(N(c2ccccc2)c2ccccc2)cc5N(c2ccc(C(C)(C)C)cc2)c2oc5cc6c(cc5c23)C2(C)CCC6(C)CC2)C(C)(C)CCC4(C)C)cc1
• InChI: InChI=1S/C68H72BN3O/c1-63(2,3)43-23-27-47(28-24-43)71-56-41-52-51(65(7,8)31-32-66(52,9)10)40-55(56)69-60-50-39-53-54(68(12)35-33-67(53,11)34-36-68)42-59(50)73-62(60)72(48-29-25-44(26-30-48)64(4,5)6)58-38-49(37-57(71)61(58)69)70(45-19-15-13-16-20-45)46-21-17-14-18-22-46/h13-30,37-42H,31-36H2,1-12H3
• InChIKey: SAZGLOFEZTVZLY-UHFFFAOYSA-N
• XLogP: 17.03
• TPSA: 22.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	958.16
LogP ≤ 5	17.03
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 17,23-bis(4-tert-butylphenyl)-1,10,10,13,13,29-hexamethyl-N,N-diphenyl-25-oxa-17,23-diaza-6-boranonacyclo[27.2.2.16,18.02,28.04,26.05,24.07,16.09,14.022,34]tetratriaconta-2(28),3,5(24),7,9(14),15,18(34),19,21,26-decaen-20-amine?

The IUPAC name of 17,23-bis(4-tert-butylphenyl)-1,10,10,13,13,29-hexamethyl-N,N-diphenyl-25-oxa-17,23-diaza-6-boranonacyclo[27.2.2.16,18.02,28.04,26.05,24.07,16.09,14.022,34]tetratriaconta-2(28),3,5(24),7,9(14),15,18(34),19,21,26-decaen-20-amine (CID 163953042) is 17,23-bis(4-tert-butylphenyl)-1,10,10,13,13,29-hexamethyl-N,N-diphenyl-25-oxa-17,23-diaza-6-boranonacyclo[27.2.2.16,18.02,28.04,26.05,24.07,16.09,14.022,34]tetratriaconta-2(28),3,5(24),7,9(14),15,18(34),19,21,26-decaen-20-amine.

What is the SMILES notation for 17,23-bis(4-tert-butylphenyl)-1,10,10,13,13,29-hexamethyl-N,N-diphenyl-25-oxa-17,23-diaza-6-boranonacyclo[27.2.2.16,18.02,28.04,26.05,24.07,16.09,14.022,34]tetratriaconta-2(28),3,5(24),7,9(14),15,18(34),19,21,26-decaen-20-amine?

The canonical SMILES for 17,23-bis(4-tert-butylphenyl)-1,10,10,13,13,29-hexamethyl-N,N-diphenyl-25-oxa-17,23-diaza-6-boranonacyclo[27.2.2.16,18.02,28.04,26.05,24.07,16.09,14.022,34]tetratriaconta-2(28),3,5(24),7,9(14),15,18(34),19,21,26-decaen-20-amine is CC(C)(C)c1ccc(N2c3cc4c(cc3B3c5c2cc(N(c2ccccc2)c2ccccc2)cc5N(c2ccc(C(C)(C)C)cc2)c2oc5cc6c(cc5c23)C2(C)CCC6(C)CC2)C(C)(C)CCC4(C)C)cc1.

What is the InChIKey of 17,23-bis(4-tert-butylphenyl)-1,10,10,13,13,29-hexamethyl-N,N-diphenyl-25-oxa-17,23-diaza-6-boranonacyclo[27.2.2.16,18.02,28.04,26.05,24.07,16.09,14.022,34]tetratriaconta-2(28),3,5(24),7,9(14),15,18(34),19,21,26-decaen-20-amine?

The InChIKey is SAZGLOFEZTVZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H72BN3O/c1-63(2,3)43-23-27-47(28-24-43)71-56-41-52-51(65(7,8)31-32-66(52,9)10)40-55(56)69-60-50-39-53-54(68(12)35-33-67(53,11)34-36-68)42-59(50)73-62(60)72(48-29-25-44(26-30-48)64(4,5)6)58-38-49(37-57(71)61(58)69)70(45-19-15-13-16-20-45)46-21-17-14-18-22-46/h13-30,37-42H,31-36H2,1-12H3.

What are the key properties of 17,23-bis(4-tert-butylphenyl)-1,10,10,13,13,29-hexamethyl-N,N-diphenyl-25-oxa-17,23-diaza-6-boranonacyclo[27.2.2.16,18.02,28.04,26.05,24.07,16.09,14.022,34]tetratriaconta-2(28),3,5(24),7,9(14),15,18(34),19,21,26-decaen-20-amine?

17,23-bis(4-tert-butylphenyl)-1,10,10,13,13,29-hexamethyl-N,N-diphenyl-25-oxa-17,23-diaza-6-boranonacyclo[27.2.2.16,18.02,28.04,26.05,24.07,16.09,14.022,34]tetratriaconta-2(28),3,5(24),7,9(14),15,18(34),19,21,26-decaen-20-amine has a molecular weight of 958.16 g/mol, XLogP of 17.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 17,23-bis(4-tert-butylphenyl)-1,10,10,13,13,29-hexamethyl-N,N-diphenyl-25-oxa-17,23-diaza-6-boranonacyclo[27.2.2.16,18.02,28.04,26.05,24.07,16.09,14.022,34]tetratriaconta-2(28),3,5(24),7,9(14),15,18(34),19,21,26-decaen-20-amine is sourced from PubChem (CID 163953042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).