9-(9-dibenzofuran-3-yl-6-isocyanodibenzofuran-4-yl)-3,6-dimethylcarbazole

C39H24N2O2 — CID 159315243

IUPAC9-(9-dibenzofuran-3-yl-6-isocyanodibenzofuran-4-yl)-3,6-dimethylcarbazole
SMILES[C-]#[N+]c1ccc(-c2ccc3c(c2)oc2ccccc23)c2c1oc1c(-n3c4ccc(C)cc4c4cc(C)ccc43)cccc12
InChIInChI=1S/C39H24N2O2/c1-22-11-17-32-29(19-22)30-20-23(2)12-18-33(30)41(32)34-9-6-8-28-37-25(15-16-31(40-3)39(37)43-38(28)34)24-13-14-27-26-7-4-5-10-35(26)42-36(27)21-24/h4-21H,1-2H3
InChIKeyKCCFATASWNUGSA-UHFFFAOYSA-N
MW552.63 g/mol
LogP11.42
Rot. Bonds2

About 9-(9-dibenzofuran-3-yl-6-isocyanodibenzofuran-4-yl)-3,6-dimethylcarbazole

9-(9-dibenzofuran-3-yl-6-isocyanodibenzofuran-4-yl)-3,6-dimethylcarbazole (PubChem CID 159315243) has the molecular formula C39H24N2O2 and a molecular weight of 552.63 g/mol. Its IUPAC name is 9-(9-dibenzofuran-3-yl-6-isocyanodibenzofuran-4-yl)-3,6-dimethylcarbazole.

Molecular Properties

Compound Name9-(9-dibenzofuran-3-yl-6-isocyanodibenzofuran-4-yl)-3,6-dimethylcarbazole
PubChem CID159315243
Molecular FormulaC39H24N2O2
Molecular Weight552.63 g/mol
Exact Mass552.18
IUPAC Name9-(9-dibenzofuran-3-yl-6-isocyanodibenzofuran-4-yl)-3,6-dimethylcarbazole
SMILES[C-]#[N+]c1ccc(-c2ccc3c(c2)oc2ccccc23)c2c1oc1c(-n3c4ccc(C)cc4c4cc(C)ccc43)cccc12
InChIInChI=1S/C39H24N2O2/c1-22-11-17-32-29(19-22)30-20-23(2)12-18-33(30)41(32)34-9-6-8-28-37-25(15-16-31(40-3)39(37)43-38(28)34)24-13-14-27-26-7-4-5-10-35(26)42-36(27)21-24/h4-21H,1-2H3
InChIKeyKCCFATASWNUGSA-UHFFFAOYSA-N
XLogP11.42
TPSA35.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.63
LogP ≤ 511.42
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-(9-dibenzofuran-3-yldibenzothiophen-4-yl)-3,6-dimethylcarbazole
CID 153011872
2,5-bis(10-dibenzofuran-2-ylbenzo[c]carbazol-7-yl)-4-isocyanobenzonitrile;2,5-bis(10-dibenzofuran-3-ylbenzo[c]carbazol-7-yl)-4-isocyanobenzonitrile;4-isocyano-2,5-bis(10-methylbenzo[c]carbazol-7-yl)benzonitrile;4-isocyano-2,5-bis(10-naphthalen-1-ylbenzo[c]carbazol-7-yl)benzonitrile
CID 158388291
2-(6-carbazol-9-yldibenzofuran-4-yl)-9-(2-isocyanophenyl)carbazole
CID 140760353
9-(9-dibenzofuran-2-yldibenzofuran-4-yl)-3-phenylcarbazole
CID 153223652
9-(9-dibenzofuran-2-yl-6-phenyldibenzofuran-4-yl)carbazole-3-carbonitrile
CID 149059833
14-[2-[2-([1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-6-isocyanophenyl]-18-methyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
CID 140794270
3-dibenzofuran-2-yl-9-(3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-5-yl)carbazole
CID 146647920
1,6-dimethyldibenzofuran;1,7-dimethyldibenzofuran;2,7-dimethyldibenzofuran;3,6-dimethyldibenzofuran;3,7-dimethyldibenzofuran;4,6-dimethyldibenzofuran;3-methyl-9-(2-methylphenyl)carbazole
CID 160915463
9-(8-dibenzofuran-3-yldibenzofuran-4-yl)-3-phenylcarbazole
CID 147201109
9-(7-dibenzofuran-4-yldibenzofuran-1-yl)carbazole
CID 170284005
9-(9-dibenzofuran-1-yl-6-phenyldibenzofuran-4-yl)-2-phenylcarbazole
CID 148764046
14-[2-(4-carbazol-9-yl-3-isocyanophenyl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 140794267

Frequently Asked Questions

What is the IUPAC name of 9-(9-dibenzofuran-3-yl-6-isocyanodibenzofuran-4-yl)-3,6-dimethylcarbazole?
The IUPAC name of 9-(9-dibenzofuran-3-yl-6-isocyanodibenzofuran-4-yl)-3,6-dimethylcarbazole (CID 159315243) is 9-(9-dibenzofuran-3-yl-6-isocyanodibenzofuran-4-yl)-3,6-dimethylcarbazole.
What is the SMILES notation for 9-(9-dibenzofuran-3-yl-6-isocyanodibenzofuran-4-yl)-3,6-dimethylcarbazole?
The canonical SMILES for 9-(9-dibenzofuran-3-yl-6-isocyanodibenzofuran-4-yl)-3,6-dimethylcarbazole is [C-]#[N+]c1ccc(-c2ccc3c(c2)oc2ccccc23)c2c1oc1c(-n3c4ccc(C)cc4c4cc(C)ccc43)cccc12.
What is the InChIKey of 9-(9-dibenzofuran-3-yl-6-isocyanodibenzofuran-4-yl)-3,6-dimethylcarbazole?
The InChIKey is KCCFATASWNUGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H24N2O2/c1-22-11-17-32-29(19-22)30-20-23(2)12-18-33(30)41(32)34-9-6-8-28-37-25(15-16-31(40-3)39(37)43-38(28)34)24-13-14-27-26-7-4-5-10-35(26)42-36(27)21-24/h4-21H,1-2H3.
What are the key properties of 9-(9-dibenzofuran-3-yl-6-isocyanodibenzofuran-4-yl)-3,6-dimethylcarbazole?
9-(9-dibenzofuran-3-yl-6-isocyanodibenzofuran-4-yl)-3,6-dimethylcarbazole has a molecular weight of 552.63 g/mol, XLogP of 11.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(9-dibenzofuran-3-yl-6-isocyanodibenzofuran-4-yl)-3,6-dimethylcarbazole is sourced from PubChem (CID 159315243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).