2-isocyano-5-[8-(3-isocyanocarbazol-9-yl)dibenzofuran-2-yl]-12,12-dimethylindeno[1,2-c]carbazole

C47H28N4O — CID 140822986

IUPAC2-isocyano-5-[8-(3-isocyanocarbazol-9-yl)dibenzofuran-2-yl]-12,12-dimethylindeno[1,2-c]carbazole
SMILES[C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1ccc2oc3ccc(-n4c5ccc([N+]#[C-])cc5c5c6c(ccc54)-c4ccccc4C6(C)C)cc3c2c1
InChIInChI=1S/C47H28N4O/c1-47(2)38-11-7-5-9-31(38)33-17-20-42-45(46(33)47)37-24-28(49-4)14-19-41(37)51(42)30-16-22-44-36(26-30)35-25-29(15-21-43(35)52-44)50-39-12-8-6-10-32(39)34-23-27(48-3)13-18-40(34)50/h5-26H,1-2H3
InChIKeyWIKOQHAZHIZGFA-UHFFFAOYSA-N
MW664.77 g/mol
LogP13.19
Rot. Bonds2

About 2-isocyano-5-[8-(3-isocyanocarbazol-9-yl)dibenzofuran-2-yl]-12,12-dimethylindeno[1,2-c]carbazole

2-isocyano-5-[8-(3-isocyanocarbazol-9-yl)dibenzofuran-2-yl]-12,12-dimethylindeno[1,2-c]carbazole (PubChem CID 140822986) has the molecular formula C47H28N4O and a molecular weight of 664.77 g/mol. Its IUPAC name is 2-isocyano-5-[8-(3-isocyanocarbazol-9-yl)dibenzofuran-2-yl]-12,12-dimethylindeno[1,2-c]carbazole.

Molecular Properties

Compound Name2-isocyano-5-[8-(3-isocyanocarbazol-9-yl)dibenzofuran-2-yl]-12,12-dimethylindeno[1,2-c]carbazole
PubChem CID140822986
Molecular FormulaC47H28N4O
Molecular Weight664.77 g/mol
Exact Mass664.23
IUPAC Name2-isocyano-5-[8-(3-isocyanocarbazol-9-yl)dibenzofuran-2-yl]-12,12-dimethylindeno[1,2-c]carbazole
SMILES[C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1ccc2oc3ccc(-n4c5ccc([N+]#[C-])cc5c5c6c(ccc54)-c4ccccc4C6(C)C)cc3c2c1
InChIInChI=1S/C47H28N4O/c1-47(2)38-11-7-5-9-31(38)33-17-20-42-45(46(33)47)37-24-28(49-4)14-19-41(37)51(42)30-16-22-44-36(26-30)35-25-29(15-21-43(35)52-44)50-39-12-8-6-10-32(39)34-23-27(48-3)13-18-40(34)50/h5-26H,1-2H3
InChIKeyWIKOQHAZHIZGFA-UHFFFAOYSA-N
XLogP13.19
TPSA31.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.77
LogP ≤ 513.19
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-[8-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)dibenzofuran-2-yl]-6-isocyanocarbazole-3-carbonitrile
CID 140822776
9-[3-(2-isocyano-12,12-dimethylindeno[1,2-c]carbazol-5-yl)phenyl]carbazole-3-carbonitrile
CID 140822973
3-[4,6-bis(9,9-dimethylfluoren-2-yl)-1,3,5-triazin-2-yl]-9-dibenzofuran-2-yl-6-isocyanocarbazole
CID 123363560
5-(3-carbazol-9-ylphenyl)-12,12-dimethylindeno[1,2-c]carbazole
CID 118502372
2,10-di(carbazol-9-yl)-12,12-dimethyl-5-phenylindeno[1,2-c]carbazole
CID 59147145
5-[6-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)naphthalen-2-yl]-12,12-dimethylindeno[1,2-c]carbazole
CID 122548689
5-(8-carbazol-9-yldibenzofuran-2-yl)-7,7-dimethylindeno[2,1-b]carbazole
CID 89472024
12-dibenzofuran-2-yl-5-(9,9-dimethylfluoren-2-yl)indolo[3,2-c]carbazole
CID 122595550
9-dibenzofuran-2-yl-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;12-dibenzofuran-2-yl-7,7-dimethylindeno[1,2-a]carbazole;5-dibenzofuran-2-yl-7,7-dimethylindeno[2,1-b]carbazole;5-dibenzofuran-2-yl-12,12-dimethylindeno[1,2-c]carbazole
CID 159024447
9-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-10-yl)-3-(9,9-dimethylfluoren-2-yl)carbazole;9-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-10-yl)-3-(9,9-dimethylfluoren-2-yl)-6-phenylcarbazole;9-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-10-yl)-3-(9,9-dimethylfluoren-2-yl)-6-(4-phenylphenyl)carbazole
CID 160530149
9-[8-([1]benzofuro[3,2-c]carbazol-5-yl)dibenzoselenophen-2-yl]-6-isocyanocarbazole-3-carbonitrile;9-[8-([1]benzoselenolo[3,2-c]carbazol-5-yl)dibenzofuran-2-yl]carbazole-3,6-dicarbonitrile;9-[8-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)dibenzoselenophen-2-yl]-6-isocyanocarbazole-3-carbonitrile;9-[8-(12-phenylindolo[3,2-c]carbazol-5-yl)dibenzoselenophen-2-yl]carbazole-3,6-dicarbonitrile
CID 159524852
5-isocyano-14-[8-(3-isocyanocarbazol-9-yl)dibenzofuran-2-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 140823109

Frequently Asked Questions

What is the IUPAC name of 2-isocyano-5-[8-(3-isocyanocarbazol-9-yl)dibenzofuran-2-yl]-12,12-dimethylindeno[1,2-c]carbazole?
The IUPAC name of 2-isocyano-5-[8-(3-isocyanocarbazol-9-yl)dibenzofuran-2-yl]-12,12-dimethylindeno[1,2-c]carbazole (CID 140822986) is 2-isocyano-5-[8-(3-isocyanocarbazol-9-yl)dibenzofuran-2-yl]-12,12-dimethylindeno[1,2-c]carbazole.
What is the SMILES notation for 2-isocyano-5-[8-(3-isocyanocarbazol-9-yl)dibenzofuran-2-yl]-12,12-dimethylindeno[1,2-c]carbazole?
The canonical SMILES for 2-isocyano-5-[8-(3-isocyanocarbazol-9-yl)dibenzofuran-2-yl]-12,12-dimethylindeno[1,2-c]carbazole is [C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1ccc2oc3ccc(-n4c5ccc([N+]#[C-])cc5c5c6c(ccc54)-c4ccccc4C6(C)C)cc3c2c1.
What is the InChIKey of 2-isocyano-5-[8-(3-isocyanocarbazol-9-yl)dibenzofuran-2-yl]-12,12-dimethylindeno[1,2-c]carbazole?
The InChIKey is WIKOQHAZHIZGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H28N4O/c1-47(2)38-11-7-5-9-31(38)33-17-20-42-45(46(33)47)37-24-28(49-4)14-19-41(37)51(42)30-16-22-44-36(26-30)35-25-29(15-21-43(35)52-44)50-39-12-8-6-10-32(39)34-23-27(48-3)13-18-40(34)50/h5-26H,1-2H3.
What are the key properties of 2-isocyano-5-[8-(3-isocyanocarbazol-9-yl)dibenzofuran-2-yl]-12,12-dimethylindeno[1,2-c]carbazole?
2-isocyano-5-[8-(3-isocyanocarbazol-9-yl)dibenzofuran-2-yl]-12,12-dimethylindeno[1,2-c]carbazole has a molecular weight of 664.77 g/mol, XLogP of 13.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyano-5-[8-(3-isocyanocarbazol-9-yl)dibenzofuran-2-yl]-12,12-dimethylindeno[1,2-c]carbazole is sourced from PubChem (CID 140822986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).