9-cyclohexa-2,4-dien-1-yl-3-[3-(8,9-dihydrodibenzofuran-4-yl)dibenzothiophen-2-yl]carbazole

C42H29NOS — CID 163418716

IUPAC9-cyclohexa-2,4-dien-1-yl-3-[3-(8,9-dihydrodibenzofuran-4-yl)dibenzothiophen-2-yl]carbazole
SMILESC1=CCC(n2c3ccccc3c3cc(-c4cc5c(cc4-c4cccc6c7c(oc46)C=CCC7)sc4ccccc45)ccc32)C=C1
InChIInChI=1S/C42H29NOS/c1-2-11-27(12-3-1)43-37-18-7-4-13-28(37)35-23-26(21-22-38(35)43)33-24-36-30-15-6-9-20-40(30)45-41(36)25-34(33)32-17-10-16-31-29-14-5-8-19-39(29)44-42(31)32/h1-4,6-11,13,15-25,27H,5,12,14H2
InChIKeyAGQLKETYPWRIOX-UHFFFAOYSA-N
MW595.77 g/mol
LogP12.26
Rot. Bonds3

About 9-cyclohexa-2,4-dien-1-yl-3-[3-(8,9-dihydrodibenzofuran-4-yl)dibenzothiophen-2-yl]carbazole

9-cyclohexa-2,4-dien-1-yl-3-[3-(8,9-dihydrodibenzofuran-4-yl)dibenzothiophen-2-yl]carbazole (PubChem CID 163418716) has the molecular formula C42H29NOS and a molecular weight of 595.77 g/mol. Its IUPAC name is 9-cyclohexa-2,4-dien-1-yl-3-[3-(8,9-dihydrodibenzofuran-4-yl)dibenzothiophen-2-yl]carbazole.

Molecular Properties

Compound Name9-cyclohexa-2,4-dien-1-yl-3-[3-(8,9-dihydrodibenzofuran-4-yl)dibenzothiophen-2-yl]carbazole
PubChem CID163418716
Molecular FormulaC42H29NOS
Molecular Weight595.77 g/mol
Exact Mass595.20
IUPAC Name9-cyclohexa-2,4-dien-1-yl-3-[3-(8,9-dihydrodibenzofuran-4-yl)dibenzothiophen-2-yl]carbazole
SMILESC1=CCC(n2c3ccccc3c3cc(-c4cc5c(cc4-c4cccc6c7c(oc46)C=CCC7)sc4ccccc45)ccc32)C=C1
InChIInChI=1S/C42H29NOS/c1-2-11-27(12-3-1)43-37-18-7-4-13-28(37)35-23-26(21-22-38(35)43)33-24-36-30-15-6-9-20-40(30)45-41(36)25-34(33)32-17-10-16-31-29-14-5-8-19-39(29)44-42(31)32/h1-4,6-11,13,15-25,27H,5,12,14H2
InChIKeyAGQLKETYPWRIOX-UHFFFAOYSA-N
XLogP12.26
TPSA18.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.77
LogP ≤ 512.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

9-cyclohexa-2,4-dien-1-yl-3-dibenzothiophen-4-yl-6-(9-phenylcarbazol-3-yl)carbazole
CID 163416606
2-(7-cyclohexa-2,4-dien-1-yl-1,2-dihydro-[1]benzofuro[2,3-b]carbazol-10-yl)-7-phenyl-[1]benzofuro[2,3-b]carbazole
CID 145140879
9-cyclohexa-2,4-dien-1-yl-3-phenylcarbazole
CID 129111739
3-(9-cyclohexa-2,4-dien-1-ylcarbazol-2-yl)-9-(3-dibenzothiophen-4-ylnaphthalen-1-yl)carbazole
CID 118534102
9-(3-anthracen-9-ylphenyl)-3-(8,9-dihydrodibenzofuran-4-yl)carbazole
CID 87171652
3-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)-9-phenylcarbazole
CID 142322093
3-[4-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)phenyl]-9-phenylcarbazole
CID 118686609
9-cyclohexa-2,4-dien-1-yl-3-(2,3,7,8,9,10-hexahydrotriphenylen-2-yl)carbazole
CID 134390909
24-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)-21-phenyl-9-oxa-18-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene
CID 144876658
3-(9-dibenzothiophen-2-ylcarbazol-3-yl)-9-(4-phenylcyclohexa-2,4-dien-1-yl)carbazole
CID 139447207
11'-cyclohexa-2,4-dien-1-yl-8'-dibenzofuran-4-ylspiro[fluorene-9,12'-indeno[2,1-a]carbazole]
CID 134189175
5-cyclohexa-2,4-dien-1-yl-25-(4,6-diphenylpyrimidin-2-yl)-15-thia-5,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6,8,10,13,16,18(26),19,21,23-dodecaene
CID 118312811

Frequently Asked Questions

What is the IUPAC name of 9-cyclohexa-2,4-dien-1-yl-3-[3-(8,9-dihydrodibenzofuran-4-yl)dibenzothiophen-2-yl]carbazole?
The IUPAC name of 9-cyclohexa-2,4-dien-1-yl-3-[3-(8,9-dihydrodibenzofuran-4-yl)dibenzothiophen-2-yl]carbazole (CID 163418716) is 9-cyclohexa-2,4-dien-1-yl-3-[3-(8,9-dihydrodibenzofuran-4-yl)dibenzothiophen-2-yl]carbazole.
What is the SMILES notation for 9-cyclohexa-2,4-dien-1-yl-3-[3-(8,9-dihydrodibenzofuran-4-yl)dibenzothiophen-2-yl]carbazole?
The canonical SMILES for 9-cyclohexa-2,4-dien-1-yl-3-[3-(8,9-dihydrodibenzofuran-4-yl)dibenzothiophen-2-yl]carbazole is C1=CCC(n2c3ccccc3c3cc(-c4cc5c(cc4-c4cccc6c7c(oc46)C=CCC7)sc4ccccc45)ccc32)C=C1.
What is the InChIKey of 9-cyclohexa-2,4-dien-1-yl-3-[3-(8,9-dihydrodibenzofuran-4-yl)dibenzothiophen-2-yl]carbazole?
The InChIKey is AGQLKETYPWRIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H29NOS/c1-2-11-27(12-3-1)43-37-18-7-4-13-28(37)35-23-26(21-22-38(35)43)33-24-36-30-15-6-9-20-40(30)45-41(36)25-34(33)32-17-10-16-31-29-14-5-8-19-39(29)44-42(31)32/h1-4,6-11,13,15-25,27H,5,12,14H2.
What are the key properties of 9-cyclohexa-2,4-dien-1-yl-3-[3-(8,9-dihydrodibenzofuran-4-yl)dibenzothiophen-2-yl]carbazole?
9-cyclohexa-2,4-dien-1-yl-3-[3-(8,9-dihydrodibenzofuran-4-yl)dibenzothiophen-2-yl]carbazole has a molecular weight of 595.77 g/mol, XLogP of 12.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclohexa-2,4-dien-1-yl-3-[3-(8,9-dihydrodibenzofuran-4-yl)dibenzothiophen-2-yl]carbazole is sourced from PubChem (CID 163418716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).