9-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)phenyl]carbazole

C36H21NOS — CID 170348325

IUPAC9-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)phenyl]carbazole
SMILESc1ccc2c(c1)oc1c2cc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)c2sc3ccccc3c21
InChIInChI=1S/C36H21NOS/c1-5-13-30-24(9-1)25-10-2-6-14-31(25)37(30)23-19-17-22(18-20-23)28-21-29-26-11-3-7-15-32(26)38-35(29)34-27-12-4-8-16-33(27)39-36(28)34/h1-21H
InChIKeyWXSVESQNHZTDHF-UHFFFAOYSA-N
MW515.64 g/mol
LogP10.72
Rot. Bonds2

About 9-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)phenyl]carbazole

9-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)phenyl]carbazole (PubChem CID 170348325) has the molecular formula C36H21NOS and a molecular weight of 515.64 g/mol. Its IUPAC name is 9-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)phenyl]carbazole.

Molecular Properties

Compound Name9-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)phenyl]carbazole
PubChem CID170348325
Molecular FormulaC36H21NOS
Molecular Weight515.64 g/mol
Exact Mass515.13
IUPAC Name9-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)phenyl]carbazole
SMILESc1ccc2c(c1)oc1c2cc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)c2sc3ccccc3c21
InChIInChI=1S/C36H21NOS/c1-5-13-30-24(9-1)25-10-2-6-14-31(25)37(30)23-19-17-22(18-20-23)28-21-29-26-11-3-7-15-32(26)38-35(29)34-27-12-4-8-16-33(27)39-36(28)34/h1-21H
InChIKeyWXSVESQNHZTDHF-UHFFFAOYSA-N
XLogP10.72
TPSA18.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.64
LogP ≤ 510.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 9-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)phenyl]carbazole with MolForge

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Related Compounds

11-[4-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-5-phenylindolo[3,2-b]carbazole
CID 170929957
3-[9-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)carbazol-3-yl]-9-phenylcarbazole
CID 170929980
6-dibenzofuran-2-yl-12-phenyl-[1]benzothiolo[3,2-a]carbazole
CID 134530310
N-[4-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)phenyl]phenyl]-N,4-diphenylaniline
CID 167132517
4-(4-carbazol-9-ylphenyl)-N-(4-dibenzofuran-4-ylphenyl)-N-phenyldibenzothiophen-1-amine
CID 176608553
3-[2-(2-carbazol-9-yldibenzothiophen-4-yl)dibenzofuran-4-yl]-9-phenylcarbazole
CID 58059046
9-phenyl-3-[8-(4-phenyldibenzofuran-2-yl)dibenzothiophen-2-yl]carbazole
CID 164838462
9-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-3-dibenzothiophen-2-ylcarbazole
CID 121449399
4-naphthalen-1-yl-N-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)phenyl]-N-phenylaniline
CID 167132675
21-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-18-oxa-9-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118635321
2-dibenzofuran-4-yl-7-(4-dibenzothiophen-4-ylphenyl)-5-phenylindolo[2,3-b]carbazole
CID 126579968
5-(4-dibenzofuran-4-ylphenyl)-3-phenyl-[1]benzofuro[3,2-c]carbazole;5-(4-dibenzothiophen-4-ylphenyl)-3-phenyl-[1]benzofuro[3,2-c]carbazole;3-phenyl-5-[4-(9-phenylcarbazol-3-yl)phenyl]-[1]benzofuro[3,2-c]carbazole
CID 159515126

Frequently Asked Questions

What is the IUPAC name of 9-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)phenyl]carbazole?
The IUPAC name of 9-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)phenyl]carbazole (CID 170348325) is 9-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)phenyl]carbazole.
What is the SMILES notation for 9-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)phenyl]carbazole?
The canonical SMILES for 9-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)phenyl]carbazole is c1ccc2c(c1)oc1c2cc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)c2sc3ccccc3c21.
What is the InChIKey of 9-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)phenyl]carbazole?
The InChIKey is WXSVESQNHZTDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H21NOS/c1-5-13-30-24(9-1)25-10-2-6-14-31(25)37(30)23-19-17-22(18-20-23)28-21-29-26-11-3-7-15-32(26)38-35(29)34-27-12-4-8-16-33(27)39-36(28)34/h1-21H.
What are the key properties of 9-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)phenyl]carbazole?
9-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)phenyl]carbazole has a molecular weight of 515.64 g/mol, XLogP of 10.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)phenyl]carbazole is sourced from PubChem (CID 170348325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).