10-[2,6-bis(4-tert-butylphenyl)phenyl]-6,18-ditert-butyl-24-carbazol-9-yl-15,21-bis(2-phenylphenyl)-10,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4(9),5,7,12,16(28),17,19,22(27),23,25-dodecaene

C94H83BN4 — CID 177082503

About 10-[2,6-bis(4-tert-butylphenyl)phenyl]-6,18-ditert-butyl-24-carbazol-9-yl-15,21-bis(2-phenylphenyl)-10,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4(9),5,7,12,16(28),17,19,22(27),23,25-dodecaene

10-[2,6-bis(4-tert-butylphenyl)phenyl]-6,18-ditert-butyl-24-carbazol-9-yl-15,21-bis(2-phenylphenyl)-10,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4(9),5,7,12,16(28),17,19,22(27),23,25-dodecaene (PubChem CID 177082503) has the molecular formula C94H83BN4 and a molecular weight of 1279.54 g/mol. Its IUPAC name is 10-[2,6-bis(4-tert-butylphenyl)phenyl]-6,18-ditert-butyl-24-carbazol-9-yl-15,21-bis(2-phenylphenyl)-10,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4(9),5,7,12,16(28),17,19,22(27),23,25-dodecaene.

Molecular Properties

• Compound Name: 10-[2,6-bis(4-tert-butylphenyl)phenyl]-6,18-ditert-butyl-24-carbazol-9-yl-15,21-bis(2-phenylphenyl)-10,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4(9),5,7,12,16(28),17,19,22(27),23,25-dodecaene
• PubChem CID: 177082503
• Molecular Formula: C94H83BN4
• Molecular Weight: 1279.54 g/mol
• Exact Mass: 1278.67
• IUPAC Name: 10-[2,6-bis(4-tert-butylphenyl)phenyl]-6,18-ditert-butyl-24-carbazol-9-yl-15,21-bis(2-phenylphenyl)-10,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4(9),5,7,12,16(28),17,19,22(27),23,25-dodecaene
• SMILES: CC(C)(C)c1ccc(-c2cccc(-c3ccc(C(C)(C)C)cc3)c2-n2c3ccc(C(C)(C)C)cc3c3c4c(ccc32)N(c2ccccc2-c2ccccc2)c2cc(C(C)(C)C)cc3c2B4c2ccc(-n4c5ccccc5c5ccccc54)cc2N3c2ccccc2-c2ccccc2)cc1
• InChI: InChI=1S/C94H83BN4/c1-91(2,3)64-46-42-62(43-47-64)71-36-27-37-72(63-44-48-65(49-45-63)92(4,5)6)90(71)99-81-53-50-66(93(7,8)9)56-75(81)87-82(99)54-55-83-89(87)95-76-52-51-68(96-79-40-25-21-34-73(79)74-35-22-26-41-80(74)96)59-84(76)98(78-39-24-20-33-70(78)61-30-17-14-18-31-61)86-58-67(94(10,11)12)57-85(88(86)95)97(83)77-38-23-19-32-69(77)60-28-15-13-16-29-60/h13-59H,1-12H3
• InChIKey: SNRNCFNORVTVPF-UHFFFAOYSA-N
• XLogP: 23.82
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1279.54
LogP ≤ 5	23.82
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 10-[2,6-bis(4-tert-butylphenyl)phenyl]-6,18-ditert-butyl-24-carbazol-9-yl-15,21-bis(2-phenylphenyl)-10,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4(9),5,7,12,16(28),17,19,22(27),23,25-dodecaene?

The IUPAC name of 10-[2,6-bis(4-tert-butylphenyl)phenyl]-6,18-ditert-butyl-24-carbazol-9-yl-15,21-bis(2-phenylphenyl)-10,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4(9),5,7,12,16(28),17,19,22(27),23,25-dodecaene (CID 177082503) is 10-[2,6-bis(4-tert-butylphenyl)phenyl]-6,18-ditert-butyl-24-carbazol-9-yl-15,21-bis(2-phenylphenyl)-10,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4(9),5,7,12,16(28),17,19,22(27),23,25-dodecaene.

What is the SMILES notation for 10-[2,6-bis(4-tert-butylphenyl)phenyl]-6,18-ditert-butyl-24-carbazol-9-yl-15,21-bis(2-phenylphenyl)-10,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4(9),5,7,12,16(28),17,19,22(27),23,25-dodecaene?

The canonical SMILES for 10-[2,6-bis(4-tert-butylphenyl)phenyl]-6,18-ditert-butyl-24-carbazol-9-yl-15,21-bis(2-phenylphenyl)-10,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4(9),5,7,12,16(28),17,19,22(27),23,25-dodecaene is CC(C)(C)c1ccc(-c2cccc(-c3ccc(C(C)(C)C)cc3)c2-n2c3ccc(C(C)(C)C)cc3c3c4c(ccc32)N(c2ccccc2-c2ccccc2)c2cc(C(C)(C)C)cc3c2B4c2ccc(-n4c5ccccc5c5ccccc54)cc2N3c2ccccc2-c2ccccc2)cc1.

What is the InChIKey of 10-[2,6-bis(4-tert-butylphenyl)phenyl]-6,18-ditert-butyl-24-carbazol-9-yl-15,21-bis(2-phenylphenyl)-10,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4(9),5,7,12,16(28),17,19,22(27),23,25-dodecaene?

The InChIKey is SNRNCFNORVTVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H83BN4/c1-91(2,3)64-46-42-62(43-47-64)71-36-27-37-72(63-44-48-65(49-45-63)92(4,5)6)90(71)99-81-53-50-66(93(7,8)9)56-75(81)87-82(99)54-55-83-89(87)95-76-52-51-68(96-79-40-25-21-34-73(79)74-35-22-26-41-80(74)96)59-84(76)98(78-39-24-20-33-70(78)61-30-17-14-18-31-61)86-58-67(94(10,11)12)57-85(88(86)95)97(83)77-38-23-19-32-69(77)60-28-15-13-16-29-60/h13-59H,1-12H3.

What are the key properties of 10-[2,6-bis(4-tert-butylphenyl)phenyl]-6,18-ditert-butyl-24-carbazol-9-yl-15,21-bis(2-phenylphenyl)-10,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4(9),5,7,12,16(28),17,19,22(27),23,25-dodecaene?

10-[2,6-bis(4-tert-butylphenyl)phenyl]-6,18-ditert-butyl-24-carbazol-9-yl-15,21-bis(2-phenylphenyl)-10,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4(9),5,7,12,16(28),17,19,22(27),23,25-dodecaene has a molecular weight of 1279.54 g/mol, XLogP of 23.82, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[2,6-bis(4-tert-butylphenyl)phenyl]-6,18-ditert-butyl-24-carbazol-9-yl-15,21-bis(2-phenylphenyl)-10,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4(9),5,7,12,16(28),17,19,22(27),23,25-dodecaene is sourced from PubChem (CID 177082503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).