5-N,9-N-bis[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-7,7-dimethyl-5-N,9-N-diphenylbenzo[c]fluorene-5,9-diamine

C83H80N4 — CID 126498124

About 5-N,9-N-bis[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-7,7-dimethyl-5-N,9-N-diphenylbenzo[c]fluorene-5,9-diamine

5-N,9-N-bis[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-7,7-dimethyl-5-N,9-N-diphenylbenzo[c]fluorene-5,9-diamine (PubChem CID 126498124) has the molecular formula C83H80N4 and a molecular weight of 1133.58 g/mol. Its IUPAC name is 5-N,9-N-bis[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-7,7-dimethyl-5-N,9-N-diphenylbenzo[c]fluorene-5,9-diamine.

Molecular Properties

• Compound Name: 5-N,9-N-bis[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-7,7-dimethyl-5-N,9-N-diphenylbenzo[c]fluorene-5,9-diamine
• PubChem CID: 126498124
• Molecular Formula: C83H80N4
• Molecular Weight: 1133.58 g/mol
• Exact Mass: 1132.64
• IUPAC Name: 5-N,9-N-bis[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-7,7-dimethyl-5-N,9-N-diphenylbenzo[c]fluorene-5,9-diamine
• SMILES: CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cccc(N(c2ccccc2)c2ccc3c(c2)C(C)(C)c2cc(N(c4ccccc4)c4cccc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)c4)c4ccccc4c2-3)c1
• InChI: InChI=1S/C83H80N4/c1-79(2,3)53-35-41-73-67(45-53)68-46-54(80(4,5)6)36-42-74(68)86(73)61-31-23-29-59(49-61)84(57-25-17-15-18-26-57)63-39-40-66-71(51-63)83(13,14)72-52-77(64-33-21-22-34-65(64)78(66)72)85(58-27-19-16-20-28-58)60-30-24-32-62(50-60)87-75-43-37-55(81(7,8)9)47-69(75)70-48-56(82(10,11)12)38-44-76(70)87/h15-52H,1-14H3
• InChIKey: VSWQCMDIZDNVBP-UHFFFAOYSA-N
• XLogP: 23.47
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1133.58
LogP ≤ 5	23.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-N,9-N-bis[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-7,7-dimethyl-5-N,9-N-diphenylbenzo[c]fluorene-5,9-diamine?

The IUPAC name of 5-N,9-N-bis[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-7,7-dimethyl-5-N,9-N-diphenylbenzo[c]fluorene-5,9-diamine (CID 126498124) is 5-N,9-N-bis[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-7,7-dimethyl-5-N,9-N-diphenylbenzo[c]fluorene-5,9-diamine.

What is the SMILES notation for 5-N,9-N-bis[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-7,7-dimethyl-5-N,9-N-diphenylbenzo[c]fluorene-5,9-diamine?

The canonical SMILES for 5-N,9-N-bis[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-7,7-dimethyl-5-N,9-N-diphenylbenzo[c]fluorene-5,9-diamine is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cccc(N(c2ccccc2)c2ccc3c(c2)C(C)(C)c2cc(N(c4ccccc4)c4cccc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)c4)c4ccccc4c2-3)c1.

What is the InChIKey of 5-N,9-N-bis[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-7,7-dimethyl-5-N,9-N-diphenylbenzo[c]fluorene-5,9-diamine?

The InChIKey is VSWQCMDIZDNVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H80N4/c1-79(2,3)53-35-41-73-67(45-53)68-46-54(80(4,5)6)36-42-74(68)86(73)61-31-23-29-59(49-61)84(57-25-17-15-18-26-57)63-39-40-66-71(51-63)83(13,14)72-52-77(64-33-21-22-34-65(64)78(66)72)85(58-27-19-16-20-28-58)60-30-24-32-62(50-60)87-75-43-37-55(81(7,8)9)47-69(75)70-48-56(82(10,11)12)38-44-76(70)87/h15-52H,1-14H3.

What are the key properties of 5-N,9-N-bis[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-7,7-dimethyl-5-N,9-N-diphenylbenzo[c]fluorene-5,9-diamine?

5-N,9-N-bis[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-7,7-dimethyl-5-N,9-N-diphenylbenzo[c]fluorene-5,9-diamine has a molecular weight of 1133.58 g/mol, XLogP of 23.47, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N,9-N-bis[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-7,7-dimethyl-5-N,9-N-diphenylbenzo[c]fluorene-5,9-diamine is sourced from PubChem (CID 126498124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).