25-tert-butyl-15,21-bis(4-tert-butylphenyl)-4-(3,6-ditert-butylcarbazol-9-yl)-12,12-dimethyl-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2,4,6,8,10,13,16,18,20(28),22(27),23,25-dodecaene

C71H76BN3 — CID 176626813

About 25-tert-butyl-15,21-bis(4-tert-butylphenyl)-4-(3,6-ditert-butylcarbazol-9-yl)-12,12-dimethyl-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2,4,6,8,10,13,16,18,20(28),22(27),23,25-dodecaene

25-tert-butyl-15,21-bis(4-tert-butylphenyl)-4-(3,6-ditert-butylcarbazol-9-yl)-12,12-dimethyl-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2,4,6,8,10,13,16,18,20(28),22(27),23,25-dodecaene (PubChem CID 176626813) has the molecular formula C71H76BN3 and a molecular weight of 982.22 g/mol. Its IUPAC name is 25-tert-butyl-15,21-bis(4-tert-butylphenyl)-4-(3,6-ditert-butylcarbazol-9-yl)-12,12-dimethyl-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2,4,6,8,10,13,16,18,20(28),22(27),23,25-dodecaene.

Molecular Properties

• Compound Name: 25-tert-butyl-15,21-bis(4-tert-butylphenyl)-4-(3,6-ditert-butylcarbazol-9-yl)-12,12-dimethyl-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2,4,6,8,10,13,16,18,20(28),22(27),23,25-dodecaene
• PubChem CID: 176626813
• Molecular Formula: C71H76BN3
• Molecular Weight: 982.22 g/mol
• Exact Mass: 981.61
• IUPAC Name: 25-tert-butyl-15,21-bis(4-tert-butylphenyl)-4-(3,6-ditert-butylcarbazol-9-yl)-12,12-dimethyl-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2,4,6,8,10,13,16,18,20(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)c5c(c4N(c4ccc(C(C)(C)C)cc4)c4cccc2c43)C(C)(C)c2ccccc2-5)cc1
• InChI: InChI=1S/C71H76BN3/c1-66(2,3)43-25-32-48(33-26-43)73-58-38-31-47(70(13,14)15)41-54(58)72-55-42-61(75-56-36-29-45(68(7,8)9)39-51(56)52-40-46(69(10,11)12)30-37-57(52)75)62-50-21-18-19-22-53(50)71(16,17)63(62)65(55)74(60-24-20-23-59(73)64(60)72)49-34-27-44(28-35-49)67(4,5)6/h18-42H,1-17H3
• InChIKey: CTHHSYSEVYSDPU-UHFFFAOYSA-N
• XLogP: 17.66
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	982.22
LogP ≤ 5	17.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 25-tert-butyl-15,21-bis(4-tert-butylphenyl)-4-(3,6-ditert-butylcarbazol-9-yl)-12,12-dimethyl-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2,4,6,8,10,13,16,18,20(28),22(27),23,25-dodecaene?

The IUPAC name of 25-tert-butyl-15,21-bis(4-tert-butylphenyl)-4-(3,6-ditert-butylcarbazol-9-yl)-12,12-dimethyl-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2,4,6,8,10,13,16,18,20(28),22(27),23,25-dodecaene (CID 176626813) is 25-tert-butyl-15,21-bis(4-tert-butylphenyl)-4-(3,6-ditert-butylcarbazol-9-yl)-12,12-dimethyl-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2,4,6,8,10,13,16,18,20(28),22(27),23,25-dodecaene.

What is the SMILES notation for 25-tert-butyl-15,21-bis(4-tert-butylphenyl)-4-(3,6-ditert-butylcarbazol-9-yl)-12,12-dimethyl-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2,4,6,8,10,13,16,18,20(28),22(27),23,25-dodecaene?

The canonical SMILES for 25-tert-butyl-15,21-bis(4-tert-butylphenyl)-4-(3,6-ditert-butylcarbazol-9-yl)-12,12-dimethyl-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2,4,6,8,10,13,16,18,20(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)c5c(c4N(c4ccc(C(C)(C)C)cc4)c4cccc2c43)C(C)(C)c2ccccc2-5)cc1.

What is the InChIKey of 25-tert-butyl-15,21-bis(4-tert-butylphenyl)-4-(3,6-ditert-butylcarbazol-9-yl)-12,12-dimethyl-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2,4,6,8,10,13,16,18,20(28),22(27),23,25-dodecaene?

The InChIKey is CTHHSYSEVYSDPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H76BN3/c1-66(2,3)43-25-32-48(33-26-43)73-58-38-31-47(70(13,14)15)41-54(58)72-55-42-61(75-56-36-29-45(68(7,8)9)39-51(56)52-40-46(69(10,11)12)30-37-57(52)75)62-50-21-18-19-22-53(50)71(16,17)63(62)65(55)74(60-24-20-23-59(73)64(60)72)49-34-27-44(28-35-49)67(4,5)6/h18-42H,1-17H3.

What are the key properties of 25-tert-butyl-15,21-bis(4-tert-butylphenyl)-4-(3,6-ditert-butylcarbazol-9-yl)-12,12-dimethyl-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2,4,6,8,10,13,16,18,20(28),22(27),23,25-dodecaene?

25-tert-butyl-15,21-bis(4-tert-butylphenyl)-4-(3,6-ditert-butylcarbazol-9-yl)-12,12-dimethyl-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2,4,6,8,10,13,16,18,20(28),22(27),23,25-dodecaene has a molecular weight of 982.22 g/mol, XLogP of 17.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 25-tert-butyl-15,21-bis(4-tert-butylphenyl)-4-(3,6-ditert-butylcarbazol-9-yl)-12,12-dimethyl-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2,4,6,8,10,13,16,18,20(28),22(27),23,25-dodecaene is sourced from PubChem (CID 176626813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).