2-[3-(3-phenylcarbazol-9-yl)phenyl]-8-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]dibenzothiophene 5,5-dioxide

C58H34N2O2S2 — CID 138690757

IUPAC2-[3-(3-phenylcarbazol-9-yl)phenyl]-8-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]dibenzothiophene 5,5-dioxide
SMILESO=S1(=O)c2ccc(-c3cccc(-c4cc5c6ccccc6n6c7sccc7c(c4)c56)c3)cc2-c2cc(-c3cccc(-n4c5ccccc5c5cc(-c6ccccc6)ccc54)c3)ccc21
InChIInChI=1S/C58H34N2O2S2/c61-64(62)55-24-21-40(36-12-8-13-37(28-36)42-33-50-45-17-5-7-19-53(45)60-57(50)51(34-42)46-26-27-63-58(46)60)31-48(55)49-32-41(22-25-56(49)64)38-14-9-15-43(29-38)59-52-18-6-4-16-44(52)47-30-39(20-23-54(47)59)35-10-2-1-3-11-35/h1-34H
InChIKeyRRRVVTJFGADORP-UHFFFAOYSA-N
MW855.06 g/mol
LogP15.48
Rot. Bonds5

About 2-[3-(3-phenylcarbazol-9-yl)phenyl]-8-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]dibenzothiophene 5,5-dioxide

2-[3-(3-phenylcarbazol-9-yl)phenyl]-8-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]dibenzothiophene 5,5-dioxide (PubChem CID 138690757) has the molecular formula C58H34N2O2S2 and a molecular weight of 855.06 g/mol. Its IUPAC name is 2-[3-(3-phenylcarbazol-9-yl)phenyl]-8-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]dibenzothiophene 5,5-dioxide.

Molecular Properties

Compound Name2-[3-(3-phenylcarbazol-9-yl)phenyl]-8-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]dibenzothiophene 5,5-dioxide
PubChem CID138690757
Molecular FormulaC58H34N2O2S2
Molecular Weight855.06 g/mol
Exact Mass854.21
IUPAC Name2-[3-(3-phenylcarbazol-9-yl)phenyl]-8-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]dibenzothiophene 5,5-dioxide
SMILESO=S1(=O)c2ccc(-c3cccc(-c4cc5c6ccccc6n6c7sccc7c(c4)c56)c3)cc2-c2cc(-c3cccc(-n4c5ccccc5c5cc(-c6ccccc6)ccc54)c3)ccc21
InChIInChI=1S/C58H34N2O2S2/c61-64(62)55-24-21-40(36-12-8-13-37(28-36)42-33-50-45-17-5-7-19-53(45)60-57(50)51(34-42)46-26-27-63-58(46)60)31-48(55)49-32-41(22-25-56(49)64)38-14-9-15-43(29-38)59-52-18-6-4-16-44(52)47-30-39(20-23-54(47)59)35-10-2-1-3-11-35/h1-34H
InChIKeyRRRVVTJFGADORP-UHFFFAOYSA-N
XLogP15.48
TPSA43.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.06
LogP ≤ 515.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[3-(3-phenylcarbazol-9-yl)phenyl]-8-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]dibenzothiophene 5,5-dioxide with MolForge

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Related Compounds

14-(9-phenylcarbazol-3-yl)-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7(18),8,10,12(17),13,15-octaene
CID 163298334
2-carbazol-9-yl-9,9-dimethyl-7-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)thioxanthene 10,10-dioxide
CID 138690750
3-(3,6-diphenylcarbazol-9-yl)-6-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]benzene-1,2,4,5-tetracarbonitrile
CID 138690738
9-[3-(3,5-diphenylphenyl)phenyl]-3-[9-[3-[3-[3-[9-[3-(3,5-diphenylphenyl)phenyl]-6-phenylcarbazol-3-yl]carbazol-9-yl]phenyl]phenyl]carbazol-3-yl]-6-phenylcarbazole
CID 129265445
9-[3-[3-[3-[3-[3-[3-(3-phenylphenyl)phenyl]-5-[3-[4-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]-3-[9-[3-[3-[3-[3-[3-[3-(3-phenylphenyl)phenyl]-5-[3-[4-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]carbazol-3-yl]carbazole
CID 167244726
3-[9-[3-(3-phenylphenyl)phenyl]carbazol-3-yl]-9-[3-phenyl-5-(3-phenylphenyl)phenyl]carbazole
CID 157108405
9-[3-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaene
CID 138690795
5,10-bis(3-carbazol-9-ylphenyl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one
CID 154593080
4-[8-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-5,5-dioxodibenzothiophen-2-yl]-N,N-diphenylaniline
CID 121286346
3-[3-[9-(3,5-diphenylphenyl)carbazol-3-yl]phenyl]-9-phenylcarbazole;9-(3-phenylphenyl)-3-[3-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]carbazole
CID 158535060
3-(9-phenylcarbazol-3-yl)-9-(3-phenylphenyl)carbazole;3-[4-(9-phenylcarbazol-3-yl)phenyl]-9-(4-phenylphenyl)carbazole;9-phenyl-3-[3-(9-phenylcarbazol-3-yl)phenyl]carbazole;9-phenyl-3-[4-(9-phenylcarbazol-3-yl)phenyl]carbazole;9-(3-phenylphenyl)-3-[4-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]carbazole
CID 160802199
3-[9-[3-(4-phenylphenyl)phenyl]carbazol-3-yl]-9-[4-[4-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]carbazole
CID 154590783

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-phenylcarbazol-9-yl)phenyl]-8-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]dibenzothiophene 5,5-dioxide?
The IUPAC name of 2-[3-(3-phenylcarbazol-9-yl)phenyl]-8-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]dibenzothiophene 5,5-dioxide (CID 138690757) is 2-[3-(3-phenylcarbazol-9-yl)phenyl]-8-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]dibenzothiophene 5,5-dioxide.
What is the SMILES notation for 2-[3-(3-phenylcarbazol-9-yl)phenyl]-8-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]dibenzothiophene 5,5-dioxide?
The canonical SMILES for 2-[3-(3-phenylcarbazol-9-yl)phenyl]-8-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]dibenzothiophene 5,5-dioxide is O=S1(=O)c2ccc(-c3cccc(-c4cc5c6ccccc6n6c7sccc7c(c4)c56)c3)cc2-c2cc(-c3cccc(-n4c5ccccc5c5cc(-c6ccccc6)ccc54)c3)ccc21.
What is the InChIKey of 2-[3-(3-phenylcarbazol-9-yl)phenyl]-8-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]dibenzothiophene 5,5-dioxide?
The InChIKey is RRRVVTJFGADORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H34N2O2S2/c61-64(62)55-24-21-40(36-12-8-13-37(28-36)42-33-50-45-17-5-7-19-53(45)60-57(50)51(34-42)46-26-27-63-58(46)60)31-48(55)49-32-41(22-25-56(49)64)38-14-9-15-43(29-38)59-52-18-6-4-16-44(52)47-30-39(20-23-54(47)59)35-10-2-1-3-11-35/h1-34H.
What are the key properties of 2-[3-(3-phenylcarbazol-9-yl)phenyl]-8-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]dibenzothiophene 5,5-dioxide?
2-[3-(3-phenylcarbazol-9-yl)phenyl]-8-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]dibenzothiophene 5,5-dioxide has a molecular weight of 855.06 g/mol, XLogP of 15.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-phenylcarbazol-9-yl)phenyl]-8-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]dibenzothiophene 5,5-dioxide is sourced from PubChem (CID 138690757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).