4-phenyl-14-[8-(3-phenylcarbazol-9-yl)dibenzofuran-2-yl]-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12(17),13,15-octaene

C52H30N2OS — CID 163298381

IUPAC4-phenyl-14-[8-(3-phenylcarbazol-9-yl)dibenzofuran-2-yl]-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12(17),13,15-octaene
SMILESc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccc3oc4ccc(-c5ccc6c(c5)c5cccc7c8cc(-c9ccccc9)sc8n6c57)cc4c3c2)cc1
InChIInChI=1S/C52H30N2OS/c1-3-10-31(11-4-1)33-18-22-46-40(26-33)37-14-7-8-17-45(37)53(46)36-21-25-49-43(29-36)42-28-35(20-24-48(42)55-49)34-19-23-47-41(27-34)38-15-9-16-39-44-30-50(32-12-5-2-6-13-32)56-52(44)54(47)51(38)39/h1-30H
InChIKeyMXRJSIWZULWIQM-UHFFFAOYSA-N
MW730.89 g/mol
LogP14.90
Rot. Bonds4

About 4-phenyl-14-[8-(3-phenylcarbazol-9-yl)dibenzofuran-2-yl]-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12(17),13,15-octaene

4-phenyl-14-[8-(3-phenylcarbazol-9-yl)dibenzofuran-2-yl]-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12(17),13,15-octaene (PubChem CID 163298381) has the molecular formula C52H30N2OS and a molecular weight of 730.89 g/mol. Its IUPAC name is 4-phenyl-14-[8-(3-phenylcarbazol-9-yl)dibenzofuran-2-yl]-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12(17),13,15-octaene.

Molecular Properties

Compound Name4-phenyl-14-[8-(3-phenylcarbazol-9-yl)dibenzofuran-2-yl]-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12(17),13,15-octaene
PubChem CID163298381
Molecular FormulaC52H30N2OS
Molecular Weight730.89 g/mol
Exact Mass730.21
IUPAC Name4-phenyl-14-[8-(3-phenylcarbazol-9-yl)dibenzofuran-2-yl]-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12(17),13,15-octaene
SMILESc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccc3oc4ccc(-c5ccc6c(c5)c5cccc7c8cc(-c9ccccc9)sc8n6c57)cc4c3c2)cc1
InChIInChI=1S/C52H30N2OS/c1-3-10-31(11-4-1)33-18-22-46-40(26-33)37-14-7-8-17-45(37)53(46)36-21-25-49-43(29-36)42-28-35(20-24-48(42)55-49)34-19-23-47-41(27-34)38-15-9-16-39-44-30-50(32-12-5-2-6-13-32)56-52(44)54(47)51(38)39/h1-30H
InChIKeyMXRJSIWZULWIQM-UHFFFAOYSA-N
XLogP14.90
TPSA22.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.89
LogP ≤ 514.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-phenyl-14-[8-(3-phenylcarbazol-9-yl)dibenzofuran-2-yl]-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12(17),13,15-octaene with MolForge

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Related Compounds

3-phenyl-9-[8-[3-phenyl-5-(3-phenylphenyl)phenyl]dibenzofuran-2-yl]carbazole
CID 170390017
9-dibenzofuran-2-yl-3-[3-[8-(3-phenylcarbazol-9-yl)dibenzofuran-2-yl]phenyl]carbazole
CID 123613126
3-[3-(3-phenylphenyl)phenyl]-9-[3-[8-[3-[4-[3-(3-phenylphenyl)phenyl]phenyl]carbazol-9-yl]dibenzofuran-2-yl]phenyl]carbazole
CID 118505153
3-phenyl-9-[8-(9-phenylcarbazol-3-yl)dibenzofuran-2-yl]carbazole
CID 89491924
3-(9-dibenzofuran-2-ylcarbazol-3-yl)-9-(3-phenylphenyl)carbazole
CID 90350922
3-(9-dibenzofuran-2-ylcarbazol-3-yl)-6-phenyl-9-(3-phenylphenyl)carbazole
CID 170072680
3-carbazol-9-yl-6-[8-[3-[8-(6-carbazol-9-yl-9-phenylcarbazol-3-yl)dibenzofuran-2-yl]phenyl]dibenzofuran-2-yl]-9-phenylcarbazole
CID 148847912
3-[9-[3-(8-carbazol-9-yldibenzofuran-2-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 154593068
2,6-diphenyl-9-[8-(3-phenylcarbazol-9-yl)dibenzofuran-2-yl]carbazole
CID 163479066
3-phenyl-9-(7-phenyldibenzofuran-2-yl)carbazole
CID 170286211
3,9-bis(9-phenylcarbazol-3-yl)carbazole;3-[9-(4-dibenzofuran-2-ylphenyl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole;9-phenyl-3,6-bis(9-phenylcarbazol-3-yl)carbazole;9-(4-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-3-yl]carbazole
CID 158173584
9-(8-carbazol-9-yldibenzofuran-2-yl)-3-[3-[9-(8-carbazol-9-yldibenzofuran-2-yl)carbazol-3-yl]phenyl]carbazole;9-(8-carbazol-9-yldibenzofuran-2-yl)-3-[3-(3-dibenzofuran-2-ylphenyl)phenyl]carbazole;9-(8-carbazol-9-yldibenzothiophen-2-yl)-3-(4-dibenzofuran-2-ylphenyl)carbazole;3,6-diphenyl-9-[8-(3-phenylcarbazol-9-yl)dibenzofuran-2-yl]carbazole
CID 160619262

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-14-[8-(3-phenylcarbazol-9-yl)dibenzofuran-2-yl]-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12(17),13,15-octaene?
The IUPAC name of 4-phenyl-14-[8-(3-phenylcarbazol-9-yl)dibenzofuran-2-yl]-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12(17),13,15-octaene (CID 163298381) is 4-phenyl-14-[8-(3-phenylcarbazol-9-yl)dibenzofuran-2-yl]-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12(17),13,15-octaene.
What is the SMILES notation for 4-phenyl-14-[8-(3-phenylcarbazol-9-yl)dibenzofuran-2-yl]-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12(17),13,15-octaene?
The canonical SMILES for 4-phenyl-14-[8-(3-phenylcarbazol-9-yl)dibenzofuran-2-yl]-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12(17),13,15-octaene is c1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccc3oc4ccc(-c5ccc6c(c5)c5cccc7c8cc(-c9ccccc9)sc8n6c57)cc4c3c2)cc1.
What is the InChIKey of 4-phenyl-14-[8-(3-phenylcarbazol-9-yl)dibenzofuran-2-yl]-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12(17),13,15-octaene?
The InChIKey is MXRJSIWZULWIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30N2OS/c1-3-10-31(11-4-1)33-18-22-46-40(26-33)37-14-7-8-17-45(37)53(46)36-21-25-49-43(29-36)42-28-35(20-24-48(42)55-49)34-19-23-47-41(27-34)38-15-9-16-39-44-30-50(32-12-5-2-6-13-32)56-52(44)54(47)51(38)39/h1-30H.
What are the key properties of 4-phenyl-14-[8-(3-phenylcarbazol-9-yl)dibenzofuran-2-yl]-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12(17),13,15-octaene?
4-phenyl-14-[8-(3-phenylcarbazol-9-yl)dibenzofuran-2-yl]-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12(17),13,15-octaene has a molecular weight of 730.89 g/mol, XLogP of 14.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-14-[8-(3-phenylcarbazol-9-yl)dibenzofuran-2-yl]-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12(17),13,15-octaene is sourced from PubChem (CID 163298381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).