3-N,3-N,6-N,6-N-tetrakis(4-carbazol-9-ylphenyl)-9H-carbazole-3,6-diamine

C84H55N7 — CID 58925342

IUPAC3-N,3-N,6-N,6-N-tetrakis(4-carbazol-9-ylphenyl)-9H-carbazole-3,6-diamine
SMILESc1ccc2c(c1)c1ccccc1n2-c1ccc(N(c2ccc(-n3c4ccccc4c4ccccc43)cc2)c2ccc3[nH]c4ccc(N(c5ccc(-n6c7ccccc7c7ccccc76)cc5)c5ccc(-n6c7ccccc7c7ccccc76)cc5)cc4c3c2)cc1
InChIInChI=1S/C84H55N7/c1-9-25-77-65(17-1)66-18-2-10-26-78(66)88(77)59-41-33-55(34-42-59)86(56-35-43-60(44-36-56)89-79-27-11-3-19-67(79)68-20-4-12-28-80(68)89)63-49-51-75-73(53-63)74-54-64(50-52-76(74)85-75)87(57-37-45-61(46-38-57)90-81-29-13-5-21-69(81)70-22-6-14-30-82(70)90)58-39-47-62(48-40-58)91-83-31-15-7-23-71(83)72-24-8-16-32-84(72)91/h1-54,85H
InChIKeyJUGIDVMMCBZVDJ-UHFFFAOYSA-N
MW1162.41 g/mol
LogP22.65
Rot. Bonds10

About 3-N,3-N,6-N,6-N-tetrakis(4-carbazol-9-ylphenyl)-9H-carbazole-3,6-diamine

3-N,3-N,6-N,6-N-tetrakis(4-carbazol-9-ylphenyl)-9H-carbazole-3,6-diamine (PubChem CID 58925342) has the molecular formula C84H55N7 and a molecular weight of 1162.41 g/mol. Its IUPAC name is 3-N,3-N,6-N,6-N-tetrakis(4-carbazol-9-ylphenyl)-9H-carbazole-3,6-diamine.

Molecular Properties

Compound Name3-N,3-N,6-N,6-N-tetrakis(4-carbazol-9-ylphenyl)-9H-carbazole-3,6-diamine
PubChem CID58925342
Molecular FormulaC84H55N7
Molecular Weight1162.41 g/mol
Exact Mass1161.45
IUPAC Name3-N,3-N,6-N,6-N-tetrakis(4-carbazol-9-ylphenyl)-9H-carbazole-3,6-diamine
SMILESc1ccc2c(c1)c1ccccc1n2-c1ccc(N(c2ccc(-n3c4ccccc4c4ccccc43)cc2)c2ccc3[nH]c4ccc(N(c5ccc(-n6c7ccccc7c7ccccc76)cc5)c5ccc(-n6c7ccccc7c7ccccc76)cc5)cc4c3c2)cc1
InChIInChI=1S/C84H55N7/c1-9-25-77-65(17-1)66-18-2-10-26-78(66)88(77)59-41-33-55(34-42-59)86(56-35-43-60(44-36-56)89-79-27-11-3-19-67(79)68-20-4-12-28-80(68)89)63-49-51-75-73(53-63)74-54-64(50-52-76(74)85-75)87(57-37-45-61(46-38-57)90-81-29-13-5-21-69(81)70-22-6-14-30-82(70)90)58-39-47-62(48-40-58)91-83-31-15-7-23-71(83)72-24-8-16-32-84(72)91/h1-54,85H
InChIKeyJUGIDVMMCBZVDJ-UHFFFAOYSA-N
XLogP22.65
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms91
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001162.41
LogP ≤ 522.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-N,3-N,6-N,6-N-tetrakis(4-carbazol-9-ylphenyl)-9H-carbazole-3,6-diamine?
The IUPAC name of 3-N,3-N,6-N,6-N-tetrakis(4-carbazol-9-ylphenyl)-9H-carbazole-3,6-diamine (CID 58925342) is 3-N,3-N,6-N,6-N-tetrakis(4-carbazol-9-ylphenyl)-9H-carbazole-3,6-diamine.
What is the SMILES notation for 3-N,3-N,6-N,6-N-tetrakis(4-carbazol-9-ylphenyl)-9H-carbazole-3,6-diamine?
The canonical SMILES for 3-N,3-N,6-N,6-N-tetrakis(4-carbazol-9-ylphenyl)-9H-carbazole-3,6-diamine is c1ccc2c(c1)c1ccccc1n2-c1ccc(N(c2ccc(-n3c4ccccc4c4ccccc43)cc2)c2ccc3[nH]c4ccc(N(c5ccc(-n6c7ccccc7c7ccccc76)cc5)c5ccc(-n6c7ccccc7c7ccccc76)cc5)cc4c3c2)cc1.
What is the InChIKey of 3-N,3-N,6-N,6-N-tetrakis(4-carbazol-9-ylphenyl)-9H-carbazole-3,6-diamine?
The InChIKey is JUGIDVMMCBZVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H55N7/c1-9-25-77-65(17-1)66-18-2-10-26-78(66)88(77)59-41-33-55(34-42-59)86(56-35-43-60(44-36-56)89-79-27-11-3-19-67(79)68-20-4-12-28-80(68)89)63-49-51-75-73(53-63)74-54-64(50-52-76(74)85-75)87(57-37-45-61(46-38-57)90-81-29-13-5-21-69(81)70-22-6-14-30-82(70)90)58-39-47-62(48-40-58)91-83-31-15-7-23-71(83)72-24-8-16-32-84(72)91/h1-54,85H.
What are the key properties of 3-N,3-N,6-N,6-N-tetrakis(4-carbazol-9-ylphenyl)-9H-carbazole-3,6-diamine?
3-N,3-N,6-N,6-N-tetrakis(4-carbazol-9-ylphenyl)-9H-carbazole-3,6-diamine has a molecular weight of 1162.41 g/mol, XLogP of 22.65, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,3-N,6-N,6-N-tetrakis(4-carbazol-9-ylphenyl)-9H-carbazole-3,6-diamine is sourced from PubChem (CID 58925342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).