9-[2-[6-(3-carbazol-9-ylphenyl)-2,3-diisocyanophenyl]phenyl]-3-isocyanocarbazole

C45H25N5 — CID 155603778

IUPAC9-[2-[6-(3-carbazol-9-ylphenyl)-2,3-diisocyanophenyl]phenyl]-3-isocyanocarbazole
SMILES[C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1ccccc1-c1c(-c2cccc(-n3c4ccccc4c4ccccc43)c2)ccc([N+]#[C-])c1[N+]#[C-]
InChIInChI=1S/C45H25N5/c1-46-30-23-26-43-37(28-30)35-17-6-10-21-41(35)50(43)42-22-11-7-18-36(42)44-32(24-25-38(47-2)45(44)48-3)29-13-12-14-31(27-29)49-39-19-8-4-15-33(39)34-16-5-9-20-40(34)49/h4-28H
InChIKeySAILXNVVHUPECP-UHFFFAOYSA-N
MW635.73 g/mol
LogP12.87
Rot. Bonds4

About 9-[2-[6-(3-carbazol-9-ylphenyl)-2,3-diisocyanophenyl]phenyl]-3-isocyanocarbazole

9-[2-[6-(3-carbazol-9-ylphenyl)-2,3-diisocyanophenyl]phenyl]-3-isocyanocarbazole (PubChem CID 155603778) has the molecular formula C45H25N5 and a molecular weight of 635.73 g/mol. Its IUPAC name is 9-[2-[6-(3-carbazol-9-ylphenyl)-2,3-diisocyanophenyl]phenyl]-3-isocyanocarbazole.

Molecular Properties

Compound Name9-[2-[6-(3-carbazol-9-ylphenyl)-2,3-diisocyanophenyl]phenyl]-3-isocyanocarbazole
PubChem CID155603778
Molecular FormulaC45H25N5
Molecular Weight635.73 g/mol
Exact Mass635.21
IUPAC Name9-[2-[6-(3-carbazol-9-ylphenyl)-2,3-diisocyanophenyl]phenyl]-3-isocyanocarbazole
SMILES[C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1ccccc1-c1c(-c2cccc(-n3c4ccccc4c4ccccc43)c2)ccc([N+]#[C-])c1[N+]#[C-]
InChIInChI=1S/C45H25N5/c1-46-30-23-26-43-37(28-30)35-17-6-10-21-41(35)50(43)42-22-11-7-18-36(42)44-32(24-25-38(47-2)45(44)48-3)29-13-12-14-31(27-29)49-39-19-8-4-15-33(39)34-16-5-9-20-40(34)49/h4-28H
InChIKeySAILXNVVHUPECP-UHFFFAOYSA-N
XLogP12.87
TPSA22.94 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.73
LogP ≤ 512.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-carbazol-9-yl-9-[3-[2-(3-isocyanocarbazol-9-yl)phenyl]phenyl]carbazole
CID 162702859
9-[2-[3-(3-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-3-isocyanocarbazole
CID 155604945
1-(3-carbazol-9-ylphenyl)-6-isocyano-9-(2-isocyanophenyl)carbazole
CID 140760424
9-[3-[3-(2-carbazol-9-yl-4-isocyanophenyl)-4-isocyanophenyl]phenyl]carbazole
CID 155605036
9-[2-[2-(3-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-4-isocyanocarbazole
CID 155603973
9-[3-(2-carbazol-9-ylphenyl)-5-phenylphenyl]-3-isocyanocarbazole
CID 167403954
9-[2-[3-(5-carbazol-9-yl-2-isocyanophenyl)phenyl]phenyl]carbazole
CID 155604969
9-[2-(2-carbazol-9-ylphenyl)phenyl]-3,6-diisocyanocarbazole
CID 159275273
9-[2-(4-carbazol-9-ylphenyl)-3-(2-isocyanophenyl)phenyl]-3-isocyanocarbazole
CID 140822602
[4-isocyano-3-[3-(3-isocyanocarbazol-9-yl)phenyl]phenyl]-triphenylsilane
CID 153318560
9-[2-[2-(3-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-6-isocyanocarbazole-3-carbonitrile
CID 155604610
9-[3-[2-(2-carbazol-9-ylphenyl)-4-isocyanophenyl]phenyl]-7-isocyanocarbazole-3-carbonitrile
CID 155603912

Frequently Asked Questions

What is the IUPAC name of 9-[2-[6-(3-carbazol-9-ylphenyl)-2,3-diisocyanophenyl]phenyl]-3-isocyanocarbazole?
The IUPAC name of 9-[2-[6-(3-carbazol-9-ylphenyl)-2,3-diisocyanophenyl]phenyl]-3-isocyanocarbazole (CID 155603778) is 9-[2-[6-(3-carbazol-9-ylphenyl)-2,3-diisocyanophenyl]phenyl]-3-isocyanocarbazole.
What is the SMILES notation for 9-[2-[6-(3-carbazol-9-ylphenyl)-2,3-diisocyanophenyl]phenyl]-3-isocyanocarbazole?
The canonical SMILES for 9-[2-[6-(3-carbazol-9-ylphenyl)-2,3-diisocyanophenyl]phenyl]-3-isocyanocarbazole is [C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1ccccc1-c1c(-c2cccc(-n3c4ccccc4c4ccccc43)c2)ccc([N+]#[C-])c1[N+]#[C-].
What is the InChIKey of 9-[2-[6-(3-carbazol-9-ylphenyl)-2,3-diisocyanophenyl]phenyl]-3-isocyanocarbazole?
The InChIKey is SAILXNVVHUPECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H25N5/c1-46-30-23-26-43-37(28-30)35-17-6-10-21-41(35)50(43)42-22-11-7-18-36(42)44-32(24-25-38(47-2)45(44)48-3)29-13-12-14-31(27-29)49-39-19-8-4-15-33(39)34-16-5-9-20-40(34)49/h4-28H.
What are the key properties of 9-[2-[6-(3-carbazol-9-ylphenyl)-2,3-diisocyanophenyl]phenyl]-3-isocyanocarbazole?
9-[2-[6-(3-carbazol-9-ylphenyl)-2,3-diisocyanophenyl]phenyl]-3-isocyanocarbazole has a molecular weight of 635.73 g/mol, XLogP of 12.87, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-[6-(3-carbazol-9-ylphenyl)-2,3-diisocyanophenyl]phenyl]-3-isocyanocarbazole is sourced from PubChem (CID 155603778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).