12-naphthalen-2-yl-3-[9-(4-phenylphenyl)carbazol-3-yl]-[1]benzothiolo[2,3-a]carbazole

C52H32N2S — CID 157242347

IUPAC12-naphthalen-2-yl-3-[9-(4-phenylphenyl)carbazol-3-yl]-[1]benzothiolo[2,3-a]carbazole
SMILESc1ccc(-c2ccc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccc7c8ccccc8sc7c5n6-c5ccc6ccccc6c5)ccc43)cc2)cc1
InChIInChI=1S/C52H32N2S/c1-2-10-33(11-3-1)35-18-23-39(24-19-35)53-47-16-8-6-14-41(47)45-31-37(21-28-48(45)53)38-22-29-49-46(32-38)43-26-27-44-42-15-7-9-17-50(42)55-52(44)51(43)54(49)40-25-20-34-12-4-5-13-36(34)30-40/h1-32H
InChIKeyGLDBHUIXPNKUOQ-UHFFFAOYSA-N
MW716.91 g/mol
LogP14.74
Rot. Bonds4

About 12-naphthalen-2-yl-3-[9-(4-phenylphenyl)carbazol-3-yl]-[1]benzothiolo[2,3-a]carbazole

12-naphthalen-2-yl-3-[9-(4-phenylphenyl)carbazol-3-yl]-[1]benzothiolo[2,3-a]carbazole (PubChem CID 157242347) has the molecular formula C52H32N2S and a molecular weight of 716.91 g/mol. Its IUPAC name is 12-naphthalen-2-yl-3-[9-(4-phenylphenyl)carbazol-3-yl]-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

Compound Name12-naphthalen-2-yl-3-[9-(4-phenylphenyl)carbazol-3-yl]-[1]benzothiolo[2,3-a]carbazole
PubChem CID157242347
Molecular FormulaC52H32N2S
Molecular Weight716.91 g/mol
Exact Mass716.23
IUPAC Name12-naphthalen-2-yl-3-[9-(4-phenylphenyl)carbazol-3-yl]-[1]benzothiolo[2,3-a]carbazole
SMILESc1ccc(-c2ccc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccc7c8ccccc8sc7c5n6-c5ccc6ccccc6c5)ccc43)cc2)cc1
InChIInChI=1S/C52H32N2S/c1-2-10-33(11-3-1)35-18-23-39(24-19-35)53-47-16-8-6-14-41(47)45-31-37(21-28-48(45)53)38-22-29-49-46(32-38)43-26-27-44-42-15-7-9-17-50(42)55-52(44)51(43)54(49)40-25-20-34-12-4-5-13-36(34)30-40/h1-32H
InChIKeyGLDBHUIXPNKUOQ-UHFFFAOYSA-N
XLogP14.74
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.91
LogP ≤ 514.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

11-(4-naphthalen-2-ylphenyl)-15-phenyl-18-thia-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene;11-naphthalen-2-yl-15-phenyl-18-thia-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene;15-phenyl-11-[4-(3-phenylphenyl)phenyl]-18-thia-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene
CID 158473976
12-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 90050986
12-(6-carbazol-9-ylnaphthalen-2-yl)-[1]benzothiolo[2,3-a]carbazole
CID 167193290
11,15-diphenyl-7-(6-phenyl-2-pyridinyl)-18-thia-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2,4(12),5(10),6,8,13,17(25),19,21,23,26-dodecaene;8-naphthalen-2-yl-11,15-diphenyl-18-thia-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5(10),6,8,12,17(25),19,21,23,26-dodecaene;7,11,15-triphenyl-18-thia-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2,4(12),5(10),6,8,13,17(25),19,21,23,26-dodecaene
CID 158372388
12-naphthalen-2-yl-6-[9-(4-phenylphenyl)carbazol-3-yl]-[1]benzothiolo[2,3-a]carbazole
CID 134530208
15-phenyl-11-[3-(4-phenylphenyl)phenyl]-18-thia-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene;15-phenyl-11-[4-(3-phenylphenyl)phenyl]-18-thia-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene
CID 161459940
12-phenyl-18-[4-(9-phenylcarbazol-3-yl)phenyl]-15-thia-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene
CID 121286512
12-naphthalen-2-yl-3-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-a]carbazole;5-naphthalen-2-yl-2-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-c]carbazole;12-naphthalen-2-yl-3-(9-phenylcarbazol-3-yl)-7H-indeno[1,2-a]carbazole
CID 158070400
3-(9-naphthalen-2-ylcarbazol-3-yl)-9-phenylcarbazole;3-(9-phenylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole;9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole
CID 164948724
3-(4-carbazol-9-yl-2-methylphenyl)-12-phenyl-[1]benzothiolo[2,3-a]carbazole
CID 121287072
7,7-dimethyl-5-naphthalen-2-yl-2-(9-phenylcarbazol-3-yl)indeno[2,1-b]carbazole;3-(9-phenylcarbazol-3-yl)-12-(3-phenylphenyl)-[1]benzothiolo[2,3-a]carbazole;9-(9-phenylcarbazol-3-yl)-12-(3-phenylphenyl)-[1]benzothiolo[3,2-a]carbazole
CID 161246000
3-naphthalen-2-yl-15,23-dithia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene
CID 118602453

Frequently Asked Questions

What is the IUPAC name of 12-naphthalen-2-yl-3-[9-(4-phenylphenyl)carbazol-3-yl]-[1]benzothiolo[2,3-a]carbazole?
The IUPAC name of 12-naphthalen-2-yl-3-[9-(4-phenylphenyl)carbazol-3-yl]-[1]benzothiolo[2,3-a]carbazole (CID 157242347) is 12-naphthalen-2-yl-3-[9-(4-phenylphenyl)carbazol-3-yl]-[1]benzothiolo[2,3-a]carbazole.
What is the SMILES notation for 12-naphthalen-2-yl-3-[9-(4-phenylphenyl)carbazol-3-yl]-[1]benzothiolo[2,3-a]carbazole?
The canonical SMILES for 12-naphthalen-2-yl-3-[9-(4-phenylphenyl)carbazol-3-yl]-[1]benzothiolo[2,3-a]carbazole is c1ccc(-c2ccc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccc7c8ccccc8sc7c5n6-c5ccc6ccccc6c5)ccc43)cc2)cc1.
What is the InChIKey of 12-naphthalen-2-yl-3-[9-(4-phenylphenyl)carbazol-3-yl]-[1]benzothiolo[2,3-a]carbazole?
The InChIKey is GLDBHUIXPNKUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32N2S/c1-2-10-33(11-3-1)35-18-23-39(24-19-35)53-47-16-8-6-14-41(47)45-31-37(21-28-48(45)53)38-22-29-49-46(32-38)43-26-27-44-42-15-7-9-17-50(42)55-52(44)51(43)54(49)40-25-20-34-12-4-5-13-36(34)30-40/h1-32H.
What are the key properties of 12-naphthalen-2-yl-3-[9-(4-phenylphenyl)carbazol-3-yl]-[1]benzothiolo[2,3-a]carbazole?
12-naphthalen-2-yl-3-[9-(4-phenylphenyl)carbazol-3-yl]-[1]benzothiolo[2,3-a]carbazole has a molecular weight of 716.91 g/mol, XLogP of 14.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-naphthalen-2-yl-3-[9-(4-phenylphenyl)carbazol-3-yl]-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 157242347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).