7,12-diphenyl-6-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-a]carbazole

C48H30N2S — CID 134530394

IUPAC7,12-diphenyl-6-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-a]carbazole
SMILESc1ccc(-c2c(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)c3sc4ccccc4c3c3c2c2ccccc2n3-c2ccccc2)cc1
InChIInChI=1S/C48H30N2S/c1-4-16-31(17-5-1)43-44(32-28-29-41-38(30-32)35-22-10-13-25-39(35)49(41)33-18-6-2-7-19-33)48-46(37-24-12-15-27-42(37)51-48)47-45(43)36-23-11-14-26-40(36)50(47)34-20-8-3-9-21-34/h1-30H
InChIKeyGYYILCIVXILJFP-UHFFFAOYSA-N
MW666.85 g/mol
LogP13.58
Rot. Bonds4

About 7,12-diphenyl-6-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-a]carbazole

7,12-diphenyl-6-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-a]carbazole (PubChem CID 134530394) has the molecular formula C48H30N2S and a molecular weight of 666.85 g/mol. Its IUPAC name is 7,12-diphenyl-6-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-a]carbazole.

Molecular Properties

Compound Name7,12-diphenyl-6-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-a]carbazole
PubChem CID134530394
Molecular FormulaC48H30N2S
Molecular Weight666.85 g/mol
Exact Mass666.21
IUPAC Name7,12-diphenyl-6-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-a]carbazole
SMILESc1ccc(-c2c(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)c3sc4ccccc4c3c3c2c2ccccc2n3-c2ccccc2)cc1
InChIInChI=1S/C48H30N2S/c1-4-16-31(17-5-1)43-44(32-28-29-41-38(30-32)35-22-10-13-25-39(35)49(41)33-18-6-2-7-19-33)48-46(37-24-12-15-27-42(37)51-48)47-45(43)36-23-11-14-26-40(36)50(47)34-20-8-3-9-21-34/h1-30H
InChIKeyGYYILCIVXILJFP-UHFFFAOYSA-N
XLogP13.58
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.85
LogP ≤ 513.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

9-(9-phenylcarbazol-3-yl)-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene
CID 118503172
12-phenyl-7-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-a]carbazole
CID 134530318
N-[4-(7,12-diphenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)phenyl]-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-phenylaniline;N-[4-(5,12-diphenyl-[1]benzothiolo[2,3-a]carbazol-6-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 157292249
21-methyl-9,18-diphenyl-9,18,21-triazaheptacyclo[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;9-methyl-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;9-methyl-14-(4-phenylphenyl)-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;18-methyl-21-phenyl-9-thia-18,21-diazaheptacyclo[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;21-methyl-18-phenyl-9-thia-18,21-diazaheptacyclo[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 163847974
3-(9-phenylcarbazol-3-yl)-9-(4-phenyldibenzothiophen-1-yl)carbazole
CID 176854301
3-(9-phenylcarbazol-3-yl)-9-(1-phenyldibenzothiophen-2-yl)carbazole
CID 174371073
12-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 90050986
5-(9-phenylcarbazol-3-yl)-12-(3-phenylphenyl)-[1]benzothiolo[2,3-a]carbazole
CID 134530228
2-phenyl-4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]dibenzothiophene-1,3-dicarbonitrile
CID 146563528
12-phenyl-5-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-a]carbazole;12-phenyl-5-[9-(3-phenylphenyl)carbazol-3-yl]-[1]benzothiolo[2,3-a]carbazole;12-phenyl-5-[9-(4-phenylphenyl)carbazol-3-yl]-[1]benzothiolo[2,3-a]carbazole
CID 160860799
9-[4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene
CID 118551410
24-phenyl-20-(9-phenylcarbazol-3-yl)-16-thia-24-azahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20-undecaene
CID 148809117

Frequently Asked Questions

What is the IUPAC name of 7,12-diphenyl-6-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-a]carbazole?
The IUPAC name of 7,12-diphenyl-6-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-a]carbazole (CID 134530394) is 7,12-diphenyl-6-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-a]carbazole.
What is the SMILES notation for 7,12-diphenyl-6-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-a]carbazole?
The canonical SMILES for 7,12-diphenyl-6-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-a]carbazole is c1ccc(-c2c(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)c3sc4ccccc4c3c3c2c2ccccc2n3-c2ccccc2)cc1.
What is the InChIKey of 7,12-diphenyl-6-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-a]carbazole?
The InChIKey is GYYILCIVXILJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30N2S/c1-4-16-31(17-5-1)43-44(32-28-29-41-38(30-32)35-22-10-13-25-39(35)49(41)33-18-6-2-7-19-33)48-46(37-24-12-15-27-42(37)51-48)47-45(43)36-23-11-14-26-40(36)50(47)34-20-8-3-9-21-34/h1-30H.
What are the key properties of 7,12-diphenyl-6-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-a]carbazole?
7,12-diphenyl-6-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-a]carbazole has a molecular weight of 666.85 g/mol, XLogP of 13.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,12-diphenyl-6-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-a]carbazole is sourced from PubChem (CID 134530394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).