18-tert-butyl-8-(9,9-dimethylfluoren-2-yl)-14-(9,9-dimethylfluoren-3-yl)-N,N-diphenyl-11-(trimethyl-λ4-sulfanyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine

C67H62BN3S — CID 167515915

About 18-tert-butyl-8-(9,9-dimethylfluoren-2-yl)-14-(9,9-dimethylfluoren-3-yl)-N,N-diphenyl-11-(trimethyl-λ4-sulfanyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine

18-tert-butyl-8-(9,9-dimethylfluoren-2-yl)-14-(9,9-dimethylfluoren-3-yl)-N,N-diphenyl-11-(trimethyl-λ4-sulfanyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine (PubChem CID 167515915) has the molecular formula C67H62BN3S and a molecular weight of 952.13 g/mol. Its IUPAC name is 18-tert-butyl-8-(9,9-dimethylfluoren-2-yl)-14-(9,9-dimethylfluoren-3-yl)-N,N-diphenyl-11-(trimethyl-λ4-sulfanyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine.

Molecular Properties

• Compound Name: 18-tert-butyl-8-(9,9-dimethylfluoren-2-yl)-14-(9,9-dimethylfluoren-3-yl)-N,N-diphenyl-11-(trimethyl-λ4-sulfanyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine
• PubChem CID: 167515915
• Molecular Formula: C67H62BN3S
• Molecular Weight: 952.13 g/mol
• Exact Mass: 951.48
• IUPAC Name: 18-tert-butyl-8-(9,9-dimethylfluoren-2-yl)-14-(9,9-dimethylfluoren-3-yl)-N,N-diphenyl-11-(trimethyl-λ4-sulfanyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine
• SMILES: CC(C)(C)c1ccc2c(c1)B1c3ccc(N(c4ccccc4)c4ccccc4)cc3N(c3ccc4c(c3)C(C)(C)c3ccccc3-4)c3cc(S(C)(C)C)cc(c31)N2c1ccc2c(c1)-c1ccccc1C2(C)C
• InChI: InChI=1S/C67H62BN3S/c1-65(2,3)43-29-36-60-59(37-43)68-58-35-32-48(69(44-21-13-11-14-22-44)45-23-15-12-16-24-45)40-61(58)71(47-30-33-52-50-25-17-19-27-54(50)67(6,7)57(52)39-47)63-42-49(72(8,9)10)41-62(64(63)68)70(60)46-31-34-56-53(38-46)51-26-18-20-28-55(51)66(56,4)5/h11-42H,1-10H3
• InChIKey: LPVMMDKIDFHAAP-UHFFFAOYSA-N
• XLogP: 16.20
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	952.13
LogP ≤ 5	16.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 18-tert-butyl-8-(9,9-dimethylfluoren-2-yl)-14-(9,9-dimethylfluoren-3-yl)-N,N-diphenyl-11-(trimethyl-λ4-sulfanyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine?

The IUPAC name of 18-tert-butyl-8-(9,9-dimethylfluoren-2-yl)-14-(9,9-dimethylfluoren-3-yl)-N,N-diphenyl-11-(trimethyl-λ4-sulfanyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine (CID 167515915) is 18-tert-butyl-8-(9,9-dimethylfluoren-2-yl)-14-(9,9-dimethylfluoren-3-yl)-N,N-diphenyl-11-(trimethyl-λ4-sulfanyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine.

What is the SMILES notation for 18-tert-butyl-8-(9,9-dimethylfluoren-2-yl)-14-(9,9-dimethylfluoren-3-yl)-N,N-diphenyl-11-(trimethyl-λ4-sulfanyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine?

The canonical SMILES for 18-tert-butyl-8-(9,9-dimethylfluoren-2-yl)-14-(9,9-dimethylfluoren-3-yl)-N,N-diphenyl-11-(trimethyl-λ4-sulfanyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine is CC(C)(C)c1ccc2c(c1)B1c3ccc(N(c4ccccc4)c4ccccc4)cc3N(c3ccc4c(c3)C(C)(C)c3ccccc3-4)c3cc(S(C)(C)C)cc(c31)N2c1ccc2c(c1)-c1ccccc1C2(C)C.

What is the InChIKey of 18-tert-butyl-8-(9,9-dimethylfluoren-2-yl)-14-(9,9-dimethylfluoren-3-yl)-N,N-diphenyl-11-(trimethyl-λ4-sulfanyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine?

The InChIKey is LPVMMDKIDFHAAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H62BN3S/c1-65(2,3)43-29-36-60-59(37-43)68-58-35-32-48(69(44-21-13-11-14-22-44)45-23-15-12-16-24-45)40-61(58)71(47-30-33-52-50-25-17-19-27-54(50)67(6,7)57(52)39-47)63-42-49(72(8,9)10)41-62(64(63)68)70(60)46-31-34-56-53(38-46)51-26-18-20-28-55(51)66(56,4)5/h11-42H,1-10H3.

What are the key properties of 18-tert-butyl-8-(9,9-dimethylfluoren-2-yl)-14-(9,9-dimethylfluoren-3-yl)-N,N-diphenyl-11-(trimethyl-λ4-sulfanyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine?

18-tert-butyl-8-(9,9-dimethylfluoren-2-yl)-14-(9,9-dimethylfluoren-3-yl)-N,N-diphenyl-11-(trimethyl-λ4-sulfanyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine has a molecular weight of 952.13 g/mol, XLogP of 16.20, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 18-tert-butyl-8-(9,9-dimethylfluoren-2-yl)-14-(9,9-dimethylfluoren-3-yl)-N,N-diphenyl-11-(trimethyl-λ4-sulfanyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine is sourced from PubChem (CID 167515915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).