9-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]carbazole

C36H21NS2 — CID 164966731

IUPAC9-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]carbazole
SMILESc1ccc2c(c1)sc1c2ccc2sc3cccc(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)c3c21
InChIInChI=1S/C36H21NS2/c1-4-12-29-25(8-1)26-9-2-5-13-30(26)37(29)23-18-16-22(17-19-23)24-11-7-15-32-34(24)35-33(38-32)21-20-28-27-10-3-6-14-31(27)39-36(28)35/h1-21H
InChIKeyLKTWWIFYKHWJHO-UHFFFAOYSA-N
MW531.71 g/mol
LogP11.19
Rot. Bonds2

About 9-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]carbazole

9-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]carbazole (PubChem CID 164966731) has the molecular formula C36H21NS2 and a molecular weight of 531.71 g/mol. Its IUPAC name is 9-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]carbazole.

Molecular Properties

Compound Name9-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]carbazole
PubChem CID164966731
Molecular FormulaC36H21NS2
Molecular Weight531.71 g/mol
Exact Mass531.11
IUPAC Name9-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]carbazole
SMILESc1ccc2c(c1)sc1c2ccc2sc3cccc(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)c3c21
InChIInChI=1S/C36H21NS2/c1-4-12-29-25(8-1)26-9-2-5-13-30(26)37(29)23-18-16-22(17-19-23)24-11-7-15-32-34(24)35-33(38-32)21-20-28-27-10-3-6-14-31(27)39-36(28)35/h1-21H
InChIKeyLKTWWIFYKHWJHO-UHFFFAOYSA-N
XLogP11.19
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.71
LogP ≤ 511.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 9-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]carbazole with MolForge

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Related Compounds

3,9-bis(4-dibenzothiophen-4-ylphenyl)carbazole
CID 121449396
9-(9-dibenzothiophen-2-yldibenzothiophen-2-yl)carbazole
CID 170688535
2-dibenzothiophen-2-yl-9-(4-phenylphenyl)carbazole;2-dibenzothiophen-4-yl-9-(4-phenylphenyl)carbazole;4-dibenzothiophen-2-yl-9-(4-phenylphenyl)carbazole
CID 157492203
2-[9-(4-dibenzothiophen-1-ylphenyl)carbazol-4-yl]-9-phenylcarbazole
CID 166510069
N-(4-carbazol-9-ylphenyl)-4-(4-dibenzothiophen-4-ylphenyl)-N-phenylaniline
CID 177079934
3-[9-(4-dibenzothiophen-2-ylphenyl)carbazol-3-yl]-9-phenylcarbazole;3-[9-(4-dibenzothiophen-2-ylphenyl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole;3-[9-(4-dibenzothiophen-4-ylphenyl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole
CID 159577303
3-[9-(4-dibenzothiophen-3-ylphenyl)carbazol-3-yl]-9-phenylcarbazole;3-[9-(4-dibenzothiophen-4-ylphenyl)carbazol-3-yl]-9-phenylcarbazole
CID 158400011
9-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 126580043
9-[4-(4-dibenzothiophen-1-ylphenyl)phenyl]carbazole;9-[4-(4-dibenzothiophen-1-ylphenyl)phenyl]-2,7-diphenylcarbazole;bis(9-[4-(4-dibenzothiophen-1-ylphenyl)phenyl]-3,6-diphenylcarbazole)
CID 167639510
2-[9-[4-(4-dibenzothiophen-1-ylphenyl)phenyl]carbazol-4-yl]-9-phenylcarbazole
CID 166510060
9-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-4-phenylcarbazole
CID 163988724
9-[4-[6-(4-carbazol-9-ylphenyl)dibenzothiophen-4-yl]phenyl]carbazole
CID 118595129

Frequently Asked Questions

What is the IUPAC name of 9-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]carbazole?
The IUPAC name of 9-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]carbazole (CID 164966731) is 9-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]carbazole.
What is the SMILES notation for 9-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]carbazole?
The canonical SMILES for 9-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]carbazole is c1ccc2c(c1)sc1c2ccc2sc3cccc(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)c3c21.
What is the InChIKey of 9-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]carbazole?
The InChIKey is LKTWWIFYKHWJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H21NS2/c1-4-12-29-25(8-1)26-9-2-5-13-30(26)37(29)23-18-16-22(17-19-23)24-11-7-15-32-34(24)35-33(38-32)21-20-28-27-10-3-6-14-31(27)39-36(28)35/h1-21H.
What are the key properties of 9-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]carbazole?
9-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]carbazole has a molecular weight of 531.71 g/mol, XLogP of 11.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]carbazole is sourced from PubChem (CID 164966731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).