10-[2,6-bis(4-tert-butylphenyl)phenyl]-18-tert-butyl-24-(3,6-ditert-butylcarbazol-9-yl)-21-(2-phenylphenyl)-15-oxa-10,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),22(27),23,25-dodecaene

C86H82BN3O — CID 177082486

About 10-[2,6-bis(4-tert-butylphenyl)phenyl]-18-tert-butyl-24-(3,6-ditert-butylcarbazol-9-yl)-21-(2-phenylphenyl)-15-oxa-10,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),22(27),23,25-dodecaene

10-[2,6-bis(4-tert-butylphenyl)phenyl]-18-tert-butyl-24-(3,6-ditert-butylcarbazol-9-yl)-21-(2-phenylphenyl)-15-oxa-10,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),22(27),23,25-dodecaene (PubChem CID 177082486) has the molecular formula C86H82BN3O and a molecular weight of 1184.43 g/mol. Its IUPAC name is 10-[2,6-bis(4-tert-butylphenyl)phenyl]-18-tert-butyl-24-(3,6-ditert-butylcarbazol-9-yl)-21-(2-phenylphenyl)-15-oxa-10,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),22(27),23,25-dodecaene.

Molecular Properties

• Compound Name: 10-[2,6-bis(4-tert-butylphenyl)phenyl]-18-tert-butyl-24-(3,6-ditert-butylcarbazol-9-yl)-21-(2-phenylphenyl)-15-oxa-10,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),22(27),23,25-dodecaene
• PubChem CID: 177082486
• Molecular Formula: C86H82BN3O
• Molecular Weight: 1184.43 g/mol
• Exact Mass: 1183.66
• IUPAC Name: 10-[2,6-bis(4-tert-butylphenyl)phenyl]-18-tert-butyl-24-(3,6-ditert-butylcarbazol-9-yl)-21-(2-phenylphenyl)-15-oxa-10,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),22(27),23,25-dodecaene
• SMILES: CC(C)(C)c1ccc(-c2cccc(-c3ccc(C(C)(C)C)cc3)c2-n2c3ccccc3c3c4c(ccc32)Oc2cc(C(C)(C)C)cc3c2B4c2ccc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)cc2N3c2ccccc2-c2ccccc2)cc1
• InChI: InChI=1S/C86H82BN3O/c1-82(2,3)56-36-32-54(33-37-56)63-28-23-29-64(55-34-38-57(39-35-55)83(4,5)6)81(63)90-70-31-22-20-27-65(70)78-73(90)46-47-76-80(78)87-68-43-42-61(88-71-44-40-58(84(7,8)9)48-66(71)67-49-59(85(10,11)12)41-45-72(67)88)52-74(68)89(69-30-21-19-26-62(69)53-24-17-16-18-25-53)75-50-60(86(13,14)15)51-77(91-76)79(75)87/h16-52H,1-15H3
• InChIKey: XXTBOGZHCNEORI-UHFFFAOYSA-N
• XLogP: 21.77
• TPSA: 22.33 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1184.43
LogP ≤ 5	21.77
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]-18-tert-butyl-24-(3,6-ditert-butylcarbazol-9-yl)-21-(2-phenylphenyl)-15-oxa-10,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),22(27),23,25-dodecaene?

The IUPAC name of 10-[2,6-bis(4-tert-butylphenyl)phenyl]-18-tert-butyl-24-(3,6-ditert-butylcarbazol-9-yl)-21-(2-phenylphenyl)-15-oxa-10,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),22(27),23,25-dodecaene (CID 177082486) is 10-[2,6-bis(4-tert-butylphenyl)phenyl]-18-tert-butyl-24-(3,6-ditert-butylcarbazol-9-yl)-21-(2-phenylphenyl)-15-oxa-10,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),22(27),23,25-dodecaene.

What is the SMILES notation for 10-[2,6-bis(4-tert-butylphenyl)phenyl]-18-tert-butyl-24-(3,6-ditert-butylcarbazol-9-yl)-21-(2-phenylphenyl)-15-oxa-10,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),22(27),23,25-dodecaene?

The canonical SMILES for 10-[2,6-bis(4-tert-butylphenyl)phenyl]-18-tert-butyl-24-(3,6-ditert-butylcarbazol-9-yl)-21-(2-phenylphenyl)-15-oxa-10,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),22(27),23,25-dodecaene is CC(C)(C)c1ccc(-c2cccc(-c3ccc(C(C)(C)C)cc3)c2-n2c3ccccc3c3c4c(ccc32)Oc2cc(C(C)(C)C)cc3c2B4c2ccc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)cc2N3c2ccccc2-c2ccccc2)cc1.

What is the InChIKey of 10-[2,6-bis(4-tert-butylphenyl)phenyl]-18-tert-butyl-24-(3,6-ditert-butylcarbazol-9-yl)-21-(2-phenylphenyl)-15-oxa-10,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),22(27),23,25-dodecaene?

The InChIKey is XXTBOGZHCNEORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H82BN3O/c1-82(2,3)56-36-32-54(33-37-56)63-28-23-29-64(55-34-38-57(39-35-55)83(4,5)6)81(63)90-70-31-22-20-27-65(70)78-73(90)46-47-76-80(78)87-68-43-42-61(88-71-44-40-58(84(7,8)9)48-66(71)67-49-59(85(10,11)12)41-45-72(67)88)52-74(68)89(69-30-21-19-26-62(69)53-24-17-16-18-25-53)75-50-60(86(13,14)15)51-77(91-76)79(75)87/h16-52H,1-15H3.

What are the key properties of 10-[2,6-bis(4-tert-butylphenyl)phenyl]-18-tert-butyl-24-(3,6-ditert-butylcarbazol-9-yl)-21-(2-phenylphenyl)-15-oxa-10,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),22(27),23,25-dodecaene?

10-[2,6-bis(4-tert-butylphenyl)phenyl]-18-tert-butyl-24-(3,6-ditert-butylcarbazol-9-yl)-21-(2-phenylphenyl)-15-oxa-10,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),22(27),23,25-dodecaene has a molecular weight of 1184.43 g/mol, XLogP of 21.77, 6 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]-18-tert-butyl-24-(3,6-ditert-butylcarbazol-9-yl)-21-(2-phenylphenyl)-15-oxa-10,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),22(27),23,25-dodecaene is sourced from PubChem (CID 177082486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).