13-benzo[b]carbazol-5-yl-18,25-ditert-butyl-15,21-bis(4-tert-butylphenyl)-5-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene

C68H64BN3O — CID 176626619

About 13-benzo[b]carbazol-5-yl-18,25-ditert-butyl-15,21-bis(4-tert-butylphenyl)-5-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene

13-benzo[b]carbazol-5-yl-18,25-ditert-butyl-15,21-bis(4-tert-butylphenyl)-5-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene (PubChem CID 176626619) has the molecular formula C68H64BN3O and a molecular weight of 950.09 g/mol. Its IUPAC name is 13-benzo[b]carbazol-5-yl-18,25-ditert-butyl-15,21-bis(4-tert-butylphenyl)-5-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene.

Molecular Properties

• Compound Name: 13-benzo[b]carbazol-5-yl-18,25-ditert-butyl-15,21-bis(4-tert-butylphenyl)-5-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene
• PubChem CID: 176626619
• Molecular Formula: C68H64BN3O
• Molecular Weight: 950.09 g/mol
• Exact Mass: 949.51
• IUPAC Name: 13-benzo[b]carbazol-5-yl-18,25-ditert-butyl-15,21-bis(4-tert-butylphenyl)-5-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene
• SMILES: CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cc5oc6ccccc6c5c(-n5c6ccccc6c6cc7ccccc7cc65)c4N(c4ccc(C(C)(C)C)cc4)c4cc(C(C)(C)C)cc2c43)cc1
• InChI: InChI=1S/C68H64BN3O/c1-65(2,3)43-25-30-47(31-26-43)70-55-34-29-45(67(7,8)9)37-52(55)69-53-40-60-61(50-22-16-18-24-59(50)73-60)64(72-54-23-17-15-21-49(54)51-35-41-19-13-14-20-42(41)36-56(51)72)63(53)71(48-32-27-44(28-33-48)66(4,5)6)58-39-46(68(10,11)12)38-57(70)62(58)69/h13-40H,1-12H3
• InChIKey: RZHRLXABWAWKGV-UHFFFAOYSA-N
• XLogP: 17.11
• TPSA: 24.55 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	950.09
LogP ≤ 5	17.11
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 13-benzo[b]carbazol-5-yl-18,25-ditert-butyl-15,21-bis(4-tert-butylphenyl)-5-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene?

The IUPAC name of 13-benzo[b]carbazol-5-yl-18,25-ditert-butyl-15,21-bis(4-tert-butylphenyl)-5-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene (CID 176626619) is 13-benzo[b]carbazol-5-yl-18,25-ditert-butyl-15,21-bis(4-tert-butylphenyl)-5-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene.

What is the SMILES notation for 13-benzo[b]carbazol-5-yl-18,25-ditert-butyl-15,21-bis(4-tert-butylphenyl)-5-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene?

The canonical SMILES for 13-benzo[b]carbazol-5-yl-18,25-ditert-butyl-15,21-bis(4-tert-butylphenyl)-5-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene is CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cc5oc6ccccc6c5c(-n5c6ccccc6c6cc7ccccc7cc65)c4N(c4ccc(C(C)(C)C)cc4)c4cc(C(C)(C)C)cc2c43)cc1.

What is the InChIKey of 13-benzo[b]carbazol-5-yl-18,25-ditert-butyl-15,21-bis(4-tert-butylphenyl)-5-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene?

The InChIKey is RZHRLXABWAWKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H64BN3O/c1-65(2,3)43-25-30-47(31-26-43)70-55-34-29-45(67(7,8)9)37-52(55)69-53-40-60-61(50-22-16-18-24-59(50)73-60)64(72-54-23-17-15-21-49(54)51-35-41-19-13-14-20-42(41)36-56(51)72)63(53)71(48-32-27-44(28-33-48)66(4,5)6)58-39-46(68(10,11)12)38-57(70)62(58)69/h13-40H,1-12H3.

What are the key properties of 13-benzo[b]carbazol-5-yl-18,25-ditert-butyl-15,21-bis(4-tert-butylphenyl)-5-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene?

13-benzo[b]carbazol-5-yl-18,25-ditert-butyl-15,21-bis(4-tert-butylphenyl)-5-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene has a molecular weight of 950.09 g/mol, XLogP of 17.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 13-benzo[b]carbazol-5-yl-18,25-ditert-butyl-15,21-bis(4-tert-butylphenyl)-5-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene is sourced from PubChem (CID 176626619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).