25-tert-butyl-15,21-bis(4-tert-butylphenyl)-4-(3,6-ditert-butylcarbazol-9-yl)-6,6-dimethyl-18-naphthalen-1-yl-15,21-diaza-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

C81H82BN3 — CID 176626773

About 25-tert-butyl-15,21-bis(4-tert-butylphenyl)-4-(3,6-ditert-butylcarbazol-9-yl)-6,6-dimethyl-18-naphthalen-1-yl-15,21-diaza-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-15,21-bis(4-tert-butylphenyl)-4-(3,6-ditert-butylcarbazol-9-yl)-6,6-dimethyl-18-naphthalen-1-yl-15,21-diaza-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 176626773) has the molecular formula C81H82BN3 and a molecular weight of 1108.38 g/mol. Its IUPAC name is 25-tert-butyl-15,21-bis(4-tert-butylphenyl)-4-(3,6-ditert-butylcarbazol-9-yl)-6,6-dimethyl-18-naphthalen-1-yl-15,21-diaza-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-15,21-bis(4-tert-butylphenyl)-4-(3,6-ditert-butylcarbazol-9-yl)-6,6-dimethyl-18-naphthalen-1-yl-15,21-diaza-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: 176626773
• Molecular Formula: C81H82BN3
• Molecular Weight: 1108.38 g/mol
• Exact Mass: 1107.66
• IUPAC Name: 25-tert-butyl-15,21-bis(4-tert-butylphenyl)-4-(3,6-ditert-butylcarbazol-9-yl)-6,6-dimethyl-18-naphthalen-1-yl-15,21-diaza-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)c5c(c4N(c4ccc(C(C)(C)C)cc4)c4cc(-c6cccc7ccccc67)cc2c43)-c2ccccc2C5(C)C)cc1
• InChI: InChI=1S/C81H82BN3/c1-76(2,3)51-29-36-56(37-30-51)83-68-42-35-55(80(13,14)15)47-64(68)82-65-48-69(85-66-40-33-53(78(7,8)9)45-61(66)62-46-54(79(10,11)12)34-41-67(62)85)73-72(60-26-20-21-28-63(60)81(73,16)17)75(65)84(57-38-31-52(32-39-57)77(4,5)6)71-44-50(43-70(83)74(71)82)59-27-22-24-49-23-18-19-25-58(49)59/h18-48H,1-17H3
• InChIKey: IHQUPECFBPRTEJ-UHFFFAOYSA-N
• XLogP: 20.48
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1108.38
LogP ≤ 5	20.48
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)-6,6-dimethyl-18-naphthalen-1-yl-15,21-diaza-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-15,21-bis(4-tert-butylphenyl)-4-(3,6-ditert-butylcarbazol-9-yl)-6,6-dimethyl-18-naphthalen-1-yl-15,21-diaza-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 176626773) is 25-tert-butyl-15,21-bis(4-tert-butylphenyl)-4-(3,6-ditert-butylcarbazol-9-yl)-6,6-dimethyl-18-naphthalen-1-yl-15,21-diaza-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-15,21-bis(4-tert-butylphenyl)-4-(3,6-ditert-butylcarbazol-9-yl)-6,6-dimethyl-18-naphthalen-1-yl-15,21-diaza-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-15,21-bis(4-tert-butylphenyl)-4-(3,6-ditert-butylcarbazol-9-yl)-6,6-dimethyl-18-naphthalen-1-yl-15,21-diaza-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)c5c(c4N(c4ccc(C(C)(C)C)cc4)c4cc(-c6cccc7ccccc67)cc2c43)-c2ccccc2C5(C)C)cc1.

What is the InChIKey of 25-tert-butyl-15,21-bis(4-tert-butylphenyl)-4-(3,6-ditert-butylcarbazol-9-yl)-6,6-dimethyl-18-naphthalen-1-yl-15,21-diaza-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 IHQUPECFBPRTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H82BN3/c1-76(2,3)51-29-36-56(37-30-51)83-68-42-35-55(80(13,14)15)47-64(68)82-65-48-69(85-66-40-33-53(78(7,8)9)45-61(66)62-46-54(79(10,11)12)34-41-67(62)85)73-72(60-26-20-21-28-63(60)81(73,16)17)75(65)84(57-38-31-52(32-39-57)77(4,5)6)71-44-50(43-70(83)74(71)82)59-27-22-24-49-23-18-19-25-58(49)59/h18-48H,1-17H3.

What are the key properties of 25-tert-butyl-15,21-bis(4-tert-butylphenyl)-4-(3,6-ditert-butylcarbazol-9-yl)-6,6-dimethyl-18-naphthalen-1-yl-15,21-diaza-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-15,21-bis(4-tert-butylphenyl)-4-(3,6-ditert-butylcarbazol-9-yl)-6,6-dimethyl-18-naphthalen-1-yl-15,21-diaza-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 1108.38 g/mol, XLogP of 20.48, 4 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)-6,6-dimethyl-18-naphthalen-1-yl-15,21-diaza-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 176626773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).