5,23-ditert-butyl-11,17-bis(4-tert-butylphenyl)-N,N-diphenyl-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaen-14-amine

C62H62BN3O2 — CID 161258777

About 5,23-ditert-butyl-11,17-bis(4-tert-butylphenyl)-N,N-diphenyl-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaen-14-amine

5,23-ditert-butyl-11,17-bis(4-tert-butylphenyl)-N,N-diphenyl-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaen-14-amine (PubChem CID 161258777) has the molecular formula C62H62BN3O2 and a molecular weight of 892.01 g/mol. Its IUPAC name is 5,23-ditert-butyl-11,17-bis(4-tert-butylphenyl)-N,N-diphenyl-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaen-14-amine.

Molecular Properties

• Compound Name: 5,23-ditert-butyl-11,17-bis(4-tert-butylphenyl)-N,N-diphenyl-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaen-14-amine
• PubChem CID: 161258777
• Molecular Formula: C62H62BN3O2
• Molecular Weight: 892.01 g/mol
• Exact Mass: 891.49
• IUPAC Name: 5,23-ditert-butyl-11,17-bis(4-tert-butylphenyl)-N,N-diphenyl-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaen-14-amine
• SMILES: CC(C)(C)c1ccc(N2c3cc(N(c4ccccc4)c4ccccc4)cc4c3B(c3oc5c(C(C)(C)C)cccc5c32)c2oc3c(C(C)(C)C)cccc3c2N4c2ccc(C(C)(C)C)cc2)cc1
• InChI: InChI=1S/C62H62BN3O2/c1-59(2,3)39-29-33-43(34-30-39)65-50-37-45(64(41-21-15-13-16-22-41)42-23-17-14-18-24-42)38-51-52(50)63(57-53(65)46-25-19-27-48(55(46)67-57)61(7,8)9)58-54(47-26-20-28-49(56(47)68-58)62(10,11)12)66(51)44-35-31-40(32-36-44)60(4,5)6/h13-38H,1-12H3
• InChIKey: GEEUFLHGHSZLSL-UHFFFAOYSA-N
• XLogP: 15.92
• TPSA: 36.00 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	892.01
LogP ≤ 5	15.92
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 5,23-ditert-butyl-11,17-bis(4-tert-butylphenyl)-N,N-diphenyl-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaen-14-amine?

The IUPAC name of 5,23-ditert-butyl-11,17-bis(4-tert-butylphenyl)-N,N-diphenyl-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaen-14-amine (CID 161258777) is 5,23-ditert-butyl-11,17-bis(4-tert-butylphenyl)-N,N-diphenyl-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaen-14-amine.

What is the SMILES notation for 5,23-ditert-butyl-11,17-bis(4-tert-butylphenyl)-N,N-diphenyl-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaen-14-amine?

The canonical SMILES for 5,23-ditert-butyl-11,17-bis(4-tert-butylphenyl)-N,N-diphenyl-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaen-14-amine is CC(C)(C)c1ccc(N2c3cc(N(c4ccccc4)c4ccccc4)cc4c3B(c3oc5c(C(C)(C)C)cccc5c32)c2oc3c(C(C)(C)C)cccc3c2N4c2ccc(C(C)(C)C)cc2)cc1.

What is the InChIKey of 5,23-ditert-butyl-11,17-bis(4-tert-butylphenyl)-N,N-diphenyl-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaen-14-amine?

The InChIKey is GEEUFLHGHSZLSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H62BN3O2/c1-59(2,3)39-29-33-43(34-30-39)65-50-37-45(64(41-21-15-13-16-22-41)42-23-17-14-18-24-42)38-51-52(50)63(57-53(65)46-25-19-27-48(55(46)67-57)61(7,8)9)58-54(47-26-20-28-49(56(47)68-58)62(10,11)12)66(51)44-35-31-40(32-36-44)60(4,5)6/h13-38H,1-12H3.

What are the key properties of 5,23-ditert-butyl-11,17-bis(4-tert-butylphenyl)-N,N-diphenyl-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaen-14-amine?

5,23-ditert-butyl-11,17-bis(4-tert-butylphenyl)-N,N-diphenyl-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaen-14-amine has a molecular weight of 892.01 g/mol, XLogP of 15.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5,23-ditert-butyl-11,17-bis(4-tert-butylphenyl)-N,N-diphenyl-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaen-14-amine is sourced from PubChem (CID 161258777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).