9-[2-[2-(3-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-6-isocyanocarbazole-3-carbonitrile

C45H25N5 — CID 155604610

IUPAC9-[2-[2-(3-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-6-isocyanocarbazole-3-carbonitrile
SMILES[C-]#[N+]c1ccc(-c2ccccc2-c2cccc(-n3c4ccccc4c4ccccc43)c2)c(-n2c3ccc(C#N)cc3c3cc([N+]#[C-])ccc32)c1
InChIInChI=1S/C45H25N5/c1-47-31-20-23-44-40(26-31)39-24-29(28-46)18-22-43(39)50(44)45-27-32(48-2)19-21-38(45)35-13-4-3-12-34(35)30-10-9-11-33(25-30)49-41-16-7-5-14-36(41)37-15-6-8-17-42(37)49/h3-27H
InChIKeyAXYNYCOFLVKVID-UHFFFAOYSA-N
MW635.73 g/mol
LogP12.19
Rot. Bonds4

About 9-[2-[2-(3-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-6-isocyanocarbazole-3-carbonitrile

9-[2-[2-(3-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-6-isocyanocarbazole-3-carbonitrile (PubChem CID 155604610) has the molecular formula C45H25N5 and a molecular weight of 635.73 g/mol. Its IUPAC name is 9-[2-[2-(3-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-6-isocyanocarbazole-3-carbonitrile.

Molecular Properties

Compound Name9-[2-[2-(3-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-6-isocyanocarbazole-3-carbonitrile
PubChem CID155604610
Molecular FormulaC45H25N5
Molecular Weight635.73 g/mol
Exact Mass635.21
IUPAC Name9-[2-[2-(3-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-6-isocyanocarbazole-3-carbonitrile
SMILES[C-]#[N+]c1ccc(-c2ccccc2-c2cccc(-n3c4ccccc4c4ccccc43)c2)c(-n2c3ccc(C#N)cc3c3cc([N+]#[C-])ccc32)c1
InChIInChI=1S/C45H25N5/c1-47-31-20-23-44-40(26-31)39-24-29(28-46)18-22-43(39)50(44)45-27-32(48-2)19-21-38(45)35-13-4-3-12-34(35)30-10-9-11-33(25-30)49-41-16-7-5-14-36(41)37-15-6-8-17-42(37)49/h3-27H
InChIKeyAXYNYCOFLVKVID-UHFFFAOYSA-N
XLogP12.19
TPSA42.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.73
LogP ≤ 512.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

9-[3-[2-[3-(3-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3,6-dicarbonitrile
CID 157137099
9-[3-[2-(2-carbazol-9-ylphenyl)-4-isocyanophenyl]phenyl]-7-isocyanocarbazole-3-carbonitrile
CID 155603912
9-[3-[3-(3-isocyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 140775511
9-[5-[2-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]-2-cyanophenyl]carbazole-3-carbonitrile
CID 155605003
9-[5-isocyano-2-[3-[3-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155603946
9-[4-[2-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]-2-cyanophenyl]carbazole-3-carbonitrile
CID 155604994
9-[4-[3-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]phenyl]carbazole-3-carbonitrile
CID 155603738
9-[3-[3-[4-isocyano-2-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155604708
9-[3-[2-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]-4-isocyanophenyl]carbazole-3-carbonitrile
CID 155605099
9-[5-isocyano-2-[4-[3-(4-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155603678
9-[2-[3-(3-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-3-isocyanocarbazole
CID 155604945
9-[3-[6-isocyano-9-(2-isocyanophenyl)carbazol-1-yl]phenyl]carbazole-3-carbonitrile
CID 140760426

Frequently Asked Questions

What is the IUPAC name of 9-[2-[2-(3-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-6-isocyanocarbazole-3-carbonitrile?
The IUPAC name of 9-[2-[2-(3-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-6-isocyanocarbazole-3-carbonitrile (CID 155604610) is 9-[2-[2-(3-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-6-isocyanocarbazole-3-carbonitrile.
What is the SMILES notation for 9-[2-[2-(3-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-6-isocyanocarbazole-3-carbonitrile?
The canonical SMILES for 9-[2-[2-(3-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-6-isocyanocarbazole-3-carbonitrile is [C-]#[N+]c1ccc(-c2ccccc2-c2cccc(-n3c4ccccc4c4ccccc43)c2)c(-n2c3ccc(C#N)cc3c3cc([N+]#[C-])ccc32)c1.
What is the InChIKey of 9-[2-[2-(3-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-6-isocyanocarbazole-3-carbonitrile?
The InChIKey is AXYNYCOFLVKVID-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H25N5/c1-47-31-20-23-44-40(26-31)39-24-29(28-46)18-22-43(39)50(44)45-27-32(48-2)19-21-38(45)35-13-4-3-12-34(35)30-10-9-11-33(25-30)49-41-16-7-5-14-36(41)37-15-6-8-17-42(37)49/h3-27H.
What are the key properties of 9-[2-[2-(3-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-6-isocyanocarbazole-3-carbonitrile?
9-[2-[2-(3-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-6-isocyanocarbazole-3-carbonitrile has a molecular weight of 635.73 g/mol, XLogP of 12.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-[2-(3-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-6-isocyanocarbazole-3-carbonitrile is sourced from PubChem (CID 155604610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).