11,18-ditert-butyl-N,14-bis(4-tert-butylphenyl)-8-(9,9-dimethylfluoren-3-yl)-N-phenyl-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

C67H70BN3 — CID 171764844

About 11,18-ditert-butyl-N,14-bis(4-tert-butylphenyl)-8-(9,9-dimethylfluoren-3-yl)-N-phenyl-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

11,18-ditert-butyl-N,14-bis(4-tert-butylphenyl)-8-(9,9-dimethylfluoren-3-yl)-N-phenyl-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 171764844) has the molecular formula C67H70BN3 and a molecular weight of 928.13 g/mol. Its IUPAC name is 11,18-ditert-butyl-N,14-bis(4-tert-butylphenyl)-8-(9,9-dimethylfluoren-3-yl)-N-phenyl-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: 11,18-ditert-butyl-N,14-bis(4-tert-butylphenyl)-8-(9,9-dimethylfluoren-3-yl)-N-phenyl-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: 171764844
• Molecular Formula: C67H70BN3
• Molecular Weight: 928.13 g/mol
• Exact Mass: 927.57
• IUPAC Name: 11,18-ditert-butyl-N,14-bis(4-tert-butylphenyl)-8-(9,9-dimethylfluoren-3-yl)-N-phenyl-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)c1ccc(N(c2ccccc2)c2ccc3c(c2)N(c2ccc4c(c2)-c2ccccc2C4(C)C)c2cc(C(C)(C)C)cc4c2B3c2cc(C(C)(C)C)ccc2N4c2ccc(C(C)(C)C)cc2)cc1
• InChI: InChI=1S/C67H70BN3/c1-63(2,3)43-24-29-48(30-25-43)69(47-20-16-15-17-21-47)51-34-36-56-59(42-51)71(50-33-35-55-53(41-50)52-22-18-19-23-54(52)67(55,13)14)61-40-46(66(10,11)12)39-60-62(61)68(56)57-38-45(65(7,8)9)28-37-58(57)70(60)49-31-26-44(27-32-49)64(4,5)6/h15-42H,1-14H3
• InChIKey: XVTUHNCCZYYZOP-UHFFFAOYSA-N
• XLogP: 16.74
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	928.13
LogP ≤ 5	16.74
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 11,18-ditert-butyl-N,14-bis(4-tert-butylphenyl)-8-(9,9-dimethylfluoren-3-yl)-N-phenyl-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 11,18-ditert-butyl-N,14-bis(4-tert-butylphenyl)-8-(9,9-dimethylfluoren-3-yl)-N-phenyl-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 171764844) is 11,18-ditert-butyl-N,14-bis(4-tert-butylphenyl)-8-(9,9-dimethylfluoren-3-yl)-N-phenyl-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 11,18-ditert-butyl-N,14-bis(4-tert-butylphenyl)-8-(9,9-dimethylfluoren-3-yl)-N-phenyl-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 11,18-ditert-butyl-N,14-bis(4-tert-butylphenyl)-8-(9,9-dimethylfluoren-3-yl)-N-phenyl-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)c1ccc(N(c2ccccc2)c2ccc3c(c2)N(c2ccc4c(c2)-c2ccccc2C4(C)C)c2cc(C(C)(C)C)cc4c2B3c2cc(C(C)(C)C)ccc2N4c2ccc(C(C)(C)C)cc2)cc1.

What is the InChIKey of 11,18-ditert-butyl-N,14-bis(4-tert-butylphenyl)-8-(9,9-dimethylfluoren-3-yl)-N-phenyl-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 XVTUHNCCZYYZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H70BN3/c1-63(2,3)43-24-29-48(30-25-43)69(47-20-16-15-17-21-47)51-34-36-56-59(42-51)71(50-33-35-55-53(41-50)52-22-18-19-23-54(52)67(55,13)14)61-40-46(66(10,11)12)39-60-62(61)68(56)57-38-45(65(7,8)9)28-37-58(57)70(60)49-31-26-44(27-32-49)64(4,5)6/h15-42H,1-14H3.

What are the key properties of 11,18-ditert-butyl-N,14-bis(4-tert-butylphenyl)-8-(9,9-dimethylfluoren-3-yl)-N-phenyl-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?

11,18-ditert-butyl-N,14-bis(4-tert-butylphenyl)-8-(9,9-dimethylfluoren-3-yl)-N-phenyl-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 928.13 g/mol, XLogP of 16.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11,18-ditert-butyl-N,14-bis(4-tert-butylphenyl)-8-(9,9-dimethylfluoren-3-yl)-N-phenyl-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 171764844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).