5-(12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-12-yl)-11-tert-butyl-8,14-bis[2-(3-tert-butylphenyl)-6-phenylphenyl]-17-carbazol-9-yl-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-nonaene

C98H77BN4 — CID 177265799

About 5-(12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-12-yl)-11-tert-butyl-8,14-bis[2-(3-tert-butylphenyl)-6-phenylphenyl]-17-carbazol-9-yl-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-nonaene

5-(12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-12-yl)-11-tert-butyl-8,14-bis[2-(3-tert-butylphenyl)-6-phenylphenyl]-17-carbazol-9-yl-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-nonaene (PubChem CID 177265799) has the molecular formula C98H77BN4 and a molecular weight of 1321.53 g/mol. Its IUPAC name is 5-(12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-12-yl)-11-tert-butyl-8,14-bis[2-(3-tert-butylphenyl)-6-phenylphenyl]-17-carbazol-9-yl-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-nonaene.

Molecular Properties

• Compound Name: 5-(12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-12-yl)-11-tert-butyl-8,14-bis[2-(3-tert-butylphenyl)-6-phenylphenyl]-17-carbazol-9-yl-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-nonaene
• PubChem CID: 177265799
• Molecular Formula: C98H77BN4
• Molecular Weight: 1321.53 g/mol
• Exact Mass: 1320.62
• IUPAC Name: 5-(12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-12-yl)-11-tert-butyl-8,14-bis[2-(3-tert-butylphenyl)-6-phenylphenyl]-17-carbazol-9-yl-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-nonaene
• SMILES: CC(C)(C)c1cccc(-c2cccc(-c3ccccc3)c2N2c3cc(-n4c5ccccc5c5ccccc54)ccc3B3c4ccc(-n5c6ccc7cccc8c9cccc%10ccc5c(c%109)c6c78)cc4N(c4c(-c5ccccc5)cccc4-c4cccc(C(C)(C)C)c4)c4cc(C(C)(C)C)cc2c43)c1
• InChI: InChI=1S/C98H77BN4/c1-96(2,3)66-34-20-32-64(54-66)73-40-24-38-71(60-26-12-10-13-27-60)94(73)102-85-58-69(100-81-44-18-16-36-75(81)76-37-17-19-45-82(76)100)48-50-79(85)99-80-51-49-70(101-83-52-46-62-30-22-42-77-78-43-23-31-63-47-53-84(101)92(90(63)78)91(83)89(62)77)59-86(80)103(88-57-68(98(7,8)9)56-87(102)93(88)99)95-72(61-28-14-11-15-29-61)39-25-41-74(95)65-33-21-35-67(55-65)97(4,5)6/h10-59H,1-9H3
• InChIKey: CWEIDBRDQCIZJH-UHFFFAOYSA-N
• XLogP: 24.86
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1321.53
LogP ≤ 5	24.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-12-yl)-11-tert-butyl-8,14-bis[2-(3-tert-butylphenyl)-6-phenylphenyl]-17-carbazol-9-yl-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-nonaene?

The IUPAC name of 5-(12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-12-yl)-11-tert-butyl-8,14-bis[2-(3-tert-butylphenyl)-6-phenylphenyl]-17-carbazol-9-yl-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-nonaene (CID 177265799) is 5-(12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-12-yl)-11-tert-butyl-8,14-bis[2-(3-tert-butylphenyl)-6-phenylphenyl]-17-carbazol-9-yl-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-nonaene.

What is the SMILES notation for 5-(12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-12-yl)-11-tert-butyl-8,14-bis[2-(3-tert-butylphenyl)-6-phenylphenyl]-17-carbazol-9-yl-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-nonaene?

The canonical SMILES for 5-(12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-12-yl)-11-tert-butyl-8,14-bis[2-(3-tert-butylphenyl)-6-phenylphenyl]-17-carbazol-9-yl-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-nonaene is CC(C)(C)c1cccc(-c2cccc(-c3ccccc3)c2N2c3cc(-n4c5ccccc5c5ccccc54)ccc3B3c4ccc(-n5c6ccc7cccc8c9cccc%10ccc5c(c%109)c6c78)cc4N(c4c(-c5ccccc5)cccc4-c4cccc(C(C)(C)C)c4)c4cc(C(C)(C)C)cc2c43)c1.

What is the InChIKey of 5-(12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-12-yl)-11-tert-butyl-8,14-bis[2-(3-tert-butylphenyl)-6-phenylphenyl]-17-carbazol-9-yl-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-nonaene?

The InChIKey is CWEIDBRDQCIZJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H77BN4/c1-96(2,3)66-34-20-32-64(54-66)73-40-24-38-71(60-26-12-10-13-27-60)94(73)102-85-58-69(100-81-44-18-16-36-75(81)76-37-17-19-45-82(76)100)48-50-79(85)99-80-51-49-70(101-83-52-46-62-30-22-42-77-78-43-23-31-63-47-53-84(101)92(90(63)78)91(83)89(62)77)59-86(80)103(88-57-68(98(7,8)9)56-87(102)93(88)99)95-72(61-28-14-11-15-29-61)39-25-41-74(95)65-33-21-35-67(55-65)97(4,5)6/h10-59H,1-9H3.

What are the key properties of 5-(12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-12-yl)-11-tert-butyl-8,14-bis[2-(3-tert-butylphenyl)-6-phenylphenyl]-17-carbazol-9-yl-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-nonaene?

5-(12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-12-yl)-11-tert-butyl-8,14-bis[2-(3-tert-butylphenyl)-6-phenylphenyl]-17-carbazol-9-yl-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-nonaene has a molecular weight of 1321.53 g/mol, XLogP of 24.86, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-12-yl)-11-tert-butyl-8,14-bis[2-(3-tert-butylphenyl)-6-phenylphenyl]-17-carbazol-9-yl-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-nonaene is sourced from PubChem (CID 177265799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).