25-tert-butyl-21-(4-tert-butylphenyl)-18-carbazol-9-yl-4-(3,6-ditert-butylcarbazol-9-yl)-6,15-dioxa-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2,4,7,9,11,13,16,18,20(28),22(27),23,25-dodecaene

C70H64BN3O2 — CID 176626930

About 25-tert-butyl-21-(4-tert-butylphenyl)-18-carbazol-9-yl-4-(3,6-ditert-butylcarbazol-9-yl)-6,15-dioxa-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2,4,7,9,11,13,16,18,20(28),22(27),23,25-dodecaene

25-tert-butyl-21-(4-tert-butylphenyl)-18-carbazol-9-yl-4-(3,6-ditert-butylcarbazol-9-yl)-6,15-dioxa-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2,4,7,9,11,13,16,18,20(28),22(27),23,25-dodecaene (PubChem CID 176626930) has the molecular formula C70H64BN3O2 and a molecular weight of 990.11 g/mol. Its IUPAC name is 25-tert-butyl-21-(4-tert-butylphenyl)-18-carbazol-9-yl-4-(3,6-ditert-butylcarbazol-9-yl)-6,15-dioxa-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2,4,7,9,11,13,16,18,20(28),22(27),23,25-dodecaene.

Molecular Properties

• Compound Name: 25-tert-butyl-21-(4-tert-butylphenyl)-18-carbazol-9-yl-4-(3,6-ditert-butylcarbazol-9-yl)-6,15-dioxa-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2,4,7,9,11,13,16,18,20(28),22(27),23,25-dodecaene
• PubChem CID: 176626930
• Molecular Formula: C70H64BN3O2
• Molecular Weight: 990.11 g/mol
• Exact Mass: 989.51
• IUPAC Name: 25-tert-butyl-21-(4-tert-butylphenyl)-18-carbazol-9-yl-4-(3,6-ditert-butylcarbazol-9-yl)-6,15-dioxa-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2,4,7,9,11,13,16,18,20(28),22(27),23,25-dodecaene
• SMILES: CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)c5oc6ccccc6c5c4Oc4cc(-n5c6ccccc6c6ccccc65)cc2c43)cc1
• InChI: InChI=1S/C70H64BN3O2/c1-67(2,3)41-25-30-45(31-26-41)72-58-34-29-44(70(10,11)12)37-52(58)71-53-40-60(74-56-32-27-42(68(4,5)6)35-50(56)51-36-43(69(7,8)9)28-33-57(51)74)66-63(49-21-15-18-24-61(49)75-66)65(53)76-62-39-46(38-59(72)64(62)71)73-54-22-16-13-19-47(54)48-20-14-17-23-55(48)73/h13-40H,1-12H3
• InChIKey: PHOVMBRIMWWOAW-UHFFFAOYSA-N
• XLogP: 17.38
• TPSA: 35.47 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	990.11
LogP ≤ 5	17.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 25-tert-butyl-21-(4-tert-butylphenyl)-18-carbazol-9-yl-4-(3,6-ditert-butylcarbazol-9-yl)-6,15-dioxa-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2,4,7,9,11,13,16,18,20(28),22(27),23,25-dodecaene?

The IUPAC name of 25-tert-butyl-21-(4-tert-butylphenyl)-18-carbazol-9-yl-4-(3,6-ditert-butylcarbazol-9-yl)-6,15-dioxa-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2,4,7,9,11,13,16,18,20(28),22(27),23,25-dodecaene (CID 176626930) is 25-tert-butyl-21-(4-tert-butylphenyl)-18-carbazol-9-yl-4-(3,6-ditert-butylcarbazol-9-yl)-6,15-dioxa-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2,4,7,9,11,13,16,18,20(28),22(27),23,25-dodecaene.

What is the SMILES notation for 25-tert-butyl-21-(4-tert-butylphenyl)-18-carbazol-9-yl-4-(3,6-ditert-butylcarbazol-9-yl)-6,15-dioxa-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2,4,7,9,11,13,16,18,20(28),22(27),23,25-dodecaene?

The canonical SMILES for 25-tert-butyl-21-(4-tert-butylphenyl)-18-carbazol-9-yl-4-(3,6-ditert-butylcarbazol-9-yl)-6,15-dioxa-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2,4,7,9,11,13,16,18,20(28),22(27),23,25-dodecaene is CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)c5oc6ccccc6c5c4Oc4cc(-n5c6ccccc6c6ccccc65)cc2c43)cc1.

What is the InChIKey of 25-tert-butyl-21-(4-tert-butylphenyl)-18-carbazol-9-yl-4-(3,6-ditert-butylcarbazol-9-yl)-6,15-dioxa-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2,4,7,9,11,13,16,18,20(28),22(27),23,25-dodecaene?

The InChIKey is PHOVMBRIMWWOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H64BN3O2/c1-67(2,3)41-25-30-45(31-26-41)72-58-34-29-44(70(10,11)12)37-52(58)71-53-40-60(74-56-32-27-42(68(4,5)6)35-50(56)51-36-43(69(7,8)9)28-33-57(51)74)66-63(49-21-15-18-24-61(49)75-66)65(53)76-62-39-46(38-59(72)64(62)71)73-54-22-16-13-19-47(54)48-20-14-17-23-55(48)73/h13-40H,1-12H3.

What are the key properties of 25-tert-butyl-21-(4-tert-butylphenyl)-18-carbazol-9-yl-4-(3,6-ditert-butylcarbazol-9-yl)-6,15-dioxa-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2,4,7,9,11,13,16,18,20(28),22(27),23,25-dodecaene?

25-tert-butyl-21-(4-tert-butylphenyl)-18-carbazol-9-yl-4-(3,6-ditert-butylcarbazol-9-yl)-6,15-dioxa-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2,4,7,9,11,13,16,18,20(28),22(27),23,25-dodecaene has a molecular weight of 990.11 g/mol, XLogP of 17.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 25-tert-butyl-21-(4-tert-butylphenyl)-18-carbazol-9-yl-4-(3,6-ditert-butylcarbazol-9-yl)-6,15-dioxa-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2,4,7,9,11,13,16,18,20(28),22(27),23,25-dodecaene is sourced from PubChem (CID 176626930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).