3-(benzimidazol-1-yl)-9-(6-carbazol-9-yldibenzofuran-2-yl)-6-isocyanocarbazole

C44H25N5O — CID 140850504

IUPAC3-(benzimidazol-1-yl)-9-(6-carbazol-9-yldibenzofuran-2-yl)-6-isocyanocarbazole
SMILES[C-]#[N+]c1ccc2c(c1)c1cc(-n3cnc4ccccc43)ccc1n2-c1ccc2oc3c(-n4c5ccccc5c5ccccc54)cccc3c2c1
InChIInChI=1S/C44H25N5O/c1-45-27-17-20-39-33(23-27)34-24-28(47-26-46-36-12-4-7-15-41(36)47)18-21-40(34)48(39)29-19-22-43-35(25-29)32-11-8-16-42(44(32)50-43)49-37-13-5-2-9-30(37)31-10-3-6-14-38(31)49/h2-26H
InChIKeyMZZPINFWSUFUQW-UHFFFAOYSA-N
MW639.72 g/mol
LogP11.67
Rot. Bonds3

About 3-(benzimidazol-1-yl)-9-(6-carbazol-9-yldibenzofuran-2-yl)-6-isocyanocarbazole

3-(benzimidazol-1-yl)-9-(6-carbazol-9-yldibenzofuran-2-yl)-6-isocyanocarbazole (PubChem CID 140850504) has the molecular formula C44H25N5O and a molecular weight of 639.72 g/mol. Its IUPAC name is 3-(benzimidazol-1-yl)-9-(6-carbazol-9-yldibenzofuran-2-yl)-6-isocyanocarbazole.

Molecular Properties

Compound Name3-(benzimidazol-1-yl)-9-(6-carbazol-9-yldibenzofuran-2-yl)-6-isocyanocarbazole
PubChem CID140850504
Molecular FormulaC44H25N5O
Molecular Weight639.72 g/mol
Exact Mass639.21
IUPAC Name3-(benzimidazol-1-yl)-9-(6-carbazol-9-yldibenzofuran-2-yl)-6-isocyanocarbazole
SMILES[C-]#[N+]c1ccc2c(c1)c1cc(-n3cnc4ccccc43)ccc1n2-c1ccc2oc3c(-n4c5ccccc5c5ccccc54)cccc3c2c1
InChIInChI=1S/C44H25N5O/c1-45-27-17-20-39-33(23-27)34-24-28(47-26-46-36-12-4-7-15-41(36)47)18-21-40(34)48(39)29-19-22-43-35(25-29)32-11-8-16-42(44(32)50-43)49-37-13-5-2-9-30(37)31-10-3-6-14-38(31)49/h2-26H
InChIKeyMZZPINFWSUFUQW-UHFFFAOYSA-N
XLogP11.67
TPSA45.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.72
LogP ≤ 511.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(benzimidazol-1-yl)-9-(6-carbazol-9-yldibenzofuran-2-yl)carbazole-3-carbonitrile
CID 134343651
9-[8-(benzimidazol-1-yl)dibenzofuran-2-yl]carbazole
CID 58037524
3-carbazol-9-yl-9-(9-dibenzofuran-2-ylcarbazol-3-yl)carbazole;3-carbazol-9-yl-9-(9-dibenzofuran-3-ylcarbazol-3-yl)carbazole;3-carbazol-9-yl-9-(9-dibenzofuran-4-ylcarbazol-3-yl)carbazole
CID 161172742
9-[6,8-di(carbazol-9-yl)dibenzofuran-2-yl]-6-isocyanocarbazole-3-carbonitrile
CID 140850520
3-(9-dibenzofuran-4-ylcarbazol-3-yl)-9-(8-phenyldibenzofuran-2-yl)carbazole
CID 123500568
9-dibenzofuran-2-yl-3-[3-(3-phenylphenyl)phenyl]carbazole;3,6-diphenyl-9-[8-[3-(3-phenylphenyl)phenyl]dibenzofuran-4-yl]carbazole;3-[3-(3-phenylphenyl)phenyl]-9-[8-[3-[3-(3-phenylphenyl)phenyl]carbazol-9-yl]dibenzofuran-2-yl]carbazole
CID 158273380
2-isocyano-5-[8-(3-isocyanocarbazol-9-yl)dibenzothiophen-2-yl]-[1]benzofuro[3,2-c]carbazole
CID 140822889
2-isocyano-5-[8-(3-isocyanocarbazol-9-yl)dibenzofuran-2-yl]-12,12-dimethylindeno[1,2-c]carbazole
CID 140822986
3-carbazol-9-yl-9-[3-[2-(3-isocyanocarbazol-9-yl)phenyl]phenyl]carbazole
CID 162702859
9-(6-carbazol-9-yldibenzofuran-2-yl)carbazole-3-carbonitrile;ethane;propane
CID 145345110
9-(16-carbazol-9-yl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-7-yl)carbazole
CID 59147402
5-phenyl-12-[8-[3-(5-phenylindolo[3,2-c]carbazol-12-yl)carbazol-9-yl]dibenzofuran-4-yl]indolo[3,2-c]carbazole
CID 123179485

Frequently Asked Questions

What is the IUPAC name of 3-(benzimidazol-1-yl)-9-(6-carbazol-9-yldibenzofuran-2-yl)-6-isocyanocarbazole?
The IUPAC name of 3-(benzimidazol-1-yl)-9-(6-carbazol-9-yldibenzofuran-2-yl)-6-isocyanocarbazole (CID 140850504) is 3-(benzimidazol-1-yl)-9-(6-carbazol-9-yldibenzofuran-2-yl)-6-isocyanocarbazole.
What is the SMILES notation for 3-(benzimidazol-1-yl)-9-(6-carbazol-9-yldibenzofuran-2-yl)-6-isocyanocarbazole?
The canonical SMILES for 3-(benzimidazol-1-yl)-9-(6-carbazol-9-yldibenzofuran-2-yl)-6-isocyanocarbazole is [C-]#[N+]c1ccc2c(c1)c1cc(-n3cnc4ccccc43)ccc1n2-c1ccc2oc3c(-n4c5ccccc5c5ccccc54)cccc3c2c1.
What is the InChIKey of 3-(benzimidazol-1-yl)-9-(6-carbazol-9-yldibenzofuran-2-yl)-6-isocyanocarbazole?
The InChIKey is MZZPINFWSUFUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H25N5O/c1-45-27-17-20-39-33(23-27)34-24-28(47-26-46-36-12-4-7-15-41(36)47)18-21-40(34)48(39)29-19-22-43-35(25-29)32-11-8-16-42(44(32)50-43)49-37-13-5-2-9-30(37)31-10-3-6-14-38(31)49/h2-26H.
What are the key properties of 3-(benzimidazol-1-yl)-9-(6-carbazol-9-yldibenzofuran-2-yl)-6-isocyanocarbazole?
3-(benzimidazol-1-yl)-9-(6-carbazol-9-yldibenzofuran-2-yl)-6-isocyanocarbazole has a molecular weight of 639.72 g/mol, XLogP of 11.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzimidazol-1-yl)-9-(6-carbazol-9-yldibenzofuran-2-yl)-6-isocyanocarbazole is sourced from PubChem (CID 140850504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).