9-(8-dibenzothiophen-2-yl-6-isocyanodibenzofuran-4-yl)carbazole

C37H20N2OS — CID 161065016

IUPAC9-(8-dibenzothiophen-2-yl-6-isocyanodibenzofuran-4-yl)carbazole
SMILES[C-]#[N+]c1cc(-c2ccc3sc4ccccc4c3c2)cc2c1oc1c(-n3c4ccccc4c4ccccc43)cccc12
InChIInChI=1S/C37H20N2OS/c1-38-30-21-23(22-17-18-35-28(19-22)26-11-4-7-16-34(26)41-35)20-29-27-12-8-15-33(37(27)40-36(29)30)39-31-13-5-2-9-24(31)25-10-3-6-14-32(25)39/h2-21H
InChIKeyWQPJDPJXHNZKPK-UHFFFAOYSA-N
MW540.65 g/mol
LogP11.27
Rot. Bonds2

About 9-(8-dibenzothiophen-2-yl-6-isocyanodibenzofuran-4-yl)carbazole

9-(8-dibenzothiophen-2-yl-6-isocyanodibenzofuran-4-yl)carbazole (PubChem CID 161065016) has the molecular formula C37H20N2OS and a molecular weight of 540.65 g/mol. Its IUPAC name is 9-(8-dibenzothiophen-2-yl-6-isocyanodibenzofuran-4-yl)carbazole.

Molecular Properties

Compound Name9-(8-dibenzothiophen-2-yl-6-isocyanodibenzofuran-4-yl)carbazole
PubChem CID161065016
Molecular FormulaC37H20N2OS
Molecular Weight540.65 g/mol
Exact Mass540.13
IUPAC Name9-(8-dibenzothiophen-2-yl-6-isocyanodibenzofuran-4-yl)carbazole
SMILES[C-]#[N+]c1cc(-c2ccc3sc4ccccc4c3c2)cc2c1oc1c(-n3c4ccccc4c4ccccc43)cccc12
InChIInChI=1S/C37H20N2OS/c1-38-30-21-23(22-17-18-35-28(19-22)26-11-4-7-16-34(26)41-35)20-29-27-12-8-15-33(37(27)40-36(29)30)39-31-13-5-2-9-24(31)25-10-3-6-14-32(25)39/h2-21H
InChIKeyWQPJDPJXHNZKPK-UHFFFAOYSA-N
XLogP11.27
TPSA22.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.65
LogP ≤ 511.27
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-dibenzothiophen-1-yl-6-isocyanodibenzofuran-4-yl)-3,6-diphenylcarbazole;9-(8-dibenzothiophen-2-yl-6-isocyanodibenzofuran-4-yl)-3,6-diphenylcarbazole;9-(8-dibenzothiophen-3-yl-6-isocyanodibenzofuran-4-yl)-3,6-diphenylcarbazole;9-(8-dibenzothiophen-4-yl-6-isocyanodibenzofuran-4-yl)-3,6-diphenylcarbazole
CID 158211290
6-carbazol-9-yl-2-dibenzothiophen-3-yldibenzofuran-4-carbonitrile
CID 149287115
9-(6-cyano-8-dibenzothiophen-2-yldibenzofuran-4-yl)carbazole-2-carbonitrile
CID 146810331
9-(8-dibenzofuran-4-yl-6-isocyanodibenzofuran-4-yl)-2-phenylcarbazole
CID 161319606
9-(8-dibenzothiophen-2-yl-6-phenyldibenzofuran-4-yl)carbazole-2-carbonitrile
CID 147995432
9-(7-dibenzothiophen-3-yldibenzofuran-4-yl)carbazole
CID 170284863
9-[3-isocyano-2-[16-(4-isocyanophenyl)-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-6-yl]phenyl]carbazole
CID 167399484
9-(8-dibenzothiophen-1-yl-6-phenyldibenzofuran-4-yl)-3-phenylcarbazole;9-(8-dibenzothiophen-2-yl-6-phenyldibenzofuran-4-yl)-3-phenylcarbazole;9-(8-dibenzothiophen-3-yl-6-phenyldibenzofuran-4-yl)-3-phenylcarbazole;9-(8-dibenzothiophen-4-yl-6-phenyldibenzofuran-4-yl)-3-phenylcarbazole
CID 157074673
9-(8-dibenzothiophen-4-yl-6-isocyanodibenzothiophen-4-yl)carbazole
CID 160573868
9-[8-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]dibenzofuran-4-yl]carbazole
CID 169011254
9-(8-dibenzothiophen-2-yldibenzothiophen-4-yl)-3-phenylcarbazole
CID 146725670
6-carbazol-9-yl-1-dibenzothiophen-2-yldibenzofuran-4-carbonitrile
CID 147072879

Frequently Asked Questions

What is the IUPAC name of 9-(8-dibenzothiophen-2-yl-6-isocyanodibenzofuran-4-yl)carbazole?
The IUPAC name of 9-(8-dibenzothiophen-2-yl-6-isocyanodibenzofuran-4-yl)carbazole (CID 161065016) is 9-(8-dibenzothiophen-2-yl-6-isocyanodibenzofuran-4-yl)carbazole.
What is the SMILES notation for 9-(8-dibenzothiophen-2-yl-6-isocyanodibenzofuran-4-yl)carbazole?
The canonical SMILES for 9-(8-dibenzothiophen-2-yl-6-isocyanodibenzofuran-4-yl)carbazole is [C-]#[N+]c1cc(-c2ccc3sc4ccccc4c3c2)cc2c1oc1c(-n3c4ccccc4c4ccccc43)cccc12.
What is the InChIKey of 9-(8-dibenzothiophen-2-yl-6-isocyanodibenzofuran-4-yl)carbazole?
The InChIKey is WQPJDPJXHNZKPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H20N2OS/c1-38-30-21-23(22-17-18-35-28(19-22)26-11-4-7-16-34(26)41-35)20-29-27-12-8-15-33(37(27)40-36(29)30)39-31-13-5-2-9-24(31)25-10-3-6-14-32(25)39/h2-21H.
What are the key properties of 9-(8-dibenzothiophen-2-yl-6-isocyanodibenzofuran-4-yl)carbazole?
9-(8-dibenzothiophen-2-yl-6-isocyanodibenzofuran-4-yl)carbazole has a molecular weight of 540.65 g/mol, XLogP of 11.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(8-dibenzothiophen-2-yl-6-isocyanodibenzofuran-4-yl)carbazole is sourced from PubChem (CID 161065016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).