12-[3-[4-(12H-indeno[2,1-a]carbazol-11-yl)phenyl]phenyl]-[1]benzothiolo[2,3-a]carbazole

C49H30N2S — CID 167337151

IUPAC12-[3-[4-(12H-indeno[2,1-a]carbazol-11-yl)phenyl]phenyl]-[1]benzothiolo[2,3-a]carbazole
SMILESc1cc(-c2ccc(-n3c4ccccc4c4ccc5c(c43)Cc3ccccc3-5)cc2)cc(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c1
InChIInChI=1S/C49H30N2S/c1-2-13-35-32(10-1)29-43-36(35)24-25-40-37-14-3-6-17-44(37)50(47(40)43)33-22-20-30(21-23-33)31-11-9-12-34(28-31)51-45-18-7-4-15-38(45)41-26-27-42-39-16-5-8-19-46(39)52-49(42)48(41)51/h1-28H,29H2
InChIKeyCUEYTPHJNWAJPJ-UHFFFAOYSA-N
MW678.86 g/mol
LogP13.49
Rot. Bonds3

About 12-[3-[4-(12H-indeno[2,1-a]carbazol-11-yl)phenyl]phenyl]-[1]benzothiolo[2,3-a]carbazole

12-[3-[4-(12H-indeno[2,1-a]carbazol-11-yl)phenyl]phenyl]-[1]benzothiolo[2,3-a]carbazole (PubChem CID 167337151) has the molecular formula C49H30N2S and a molecular weight of 678.86 g/mol. Its IUPAC name is 12-[3-[4-(12H-indeno[2,1-a]carbazol-11-yl)phenyl]phenyl]-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

Compound Name12-[3-[4-(12H-indeno[2,1-a]carbazol-11-yl)phenyl]phenyl]-[1]benzothiolo[2,3-a]carbazole
PubChem CID167337151
Molecular FormulaC49H30N2S
Molecular Weight678.86 g/mol
Exact Mass678.21
IUPAC Name12-[3-[4-(12H-indeno[2,1-a]carbazol-11-yl)phenyl]phenyl]-[1]benzothiolo[2,3-a]carbazole
SMILESc1cc(-c2ccc(-n3c4ccccc4c4ccc5c(c43)Cc3ccccc3-5)cc2)cc(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c1
InChIInChI=1S/C49H30N2S/c1-2-13-35-32(10-1)29-43-36(35)24-25-40-37-14-3-6-17-44(37)50(47(40)43)33-22-20-30(21-23-33)31-11-9-12-34(28-31)51-45-18-7-4-15-38(45)41-26-27-42-39-16-5-8-19-46(39)52-49(42)48(41)51/h1-28H,29H2
InChIKeyCUEYTPHJNWAJPJ-UHFFFAOYSA-N
XLogP13.49
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.86
LogP ≤ 513.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

12-[5-(9H-fluoren-1-yl)-9H-fluoren-3-yl]-[1]benzothiolo[2,3-a]carbazole
CID 170284217
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-(7-dibenzothiophen-4-yl-9H-fluoren-3-yl)-11-phenylindolo[2,3-a]carbazole
CID 170284179
3-[4-[4-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;4-[4-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;4-[4-[3-(12H-indeno[2,1-a]carbazol-11-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 162115023
12-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 90050986
12-[3-phenyl-5-(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 118502961
12-(3-carbazol-9-ylphenyl)-[1]benzothiolo[2,3-a]carbazole
CID 118503017
12-[3-[6-[3-([1]benzothiolo[2,3-a]carbazol-12-yl)phenyl]-4-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)phenyl]quinazolin-2-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 126630940
7-(4-dibenzothiophen-4-ylphenyl)-10-phenyl-[1]benzothiolo[3,2-b]indole
CID 164828396
12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenyl-[1]benzothiolo[2,3-a]carbazole
CID 126580350
15-phenyl-23-thia-15-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 158856907
12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(2-phenylcarbazol-9-yl)-[1]benzothiolo[2,3-a]carbazole
CID 155006720

Frequently Asked Questions

What is the IUPAC name of 12-[3-[4-(12H-indeno[2,1-a]carbazol-11-yl)phenyl]phenyl]-[1]benzothiolo[2,3-a]carbazole?
The IUPAC name of 12-[3-[4-(12H-indeno[2,1-a]carbazol-11-yl)phenyl]phenyl]-[1]benzothiolo[2,3-a]carbazole (CID 167337151) is 12-[3-[4-(12H-indeno[2,1-a]carbazol-11-yl)phenyl]phenyl]-[1]benzothiolo[2,3-a]carbazole.
What is the SMILES notation for 12-[3-[4-(12H-indeno[2,1-a]carbazol-11-yl)phenyl]phenyl]-[1]benzothiolo[2,3-a]carbazole?
The canonical SMILES for 12-[3-[4-(12H-indeno[2,1-a]carbazol-11-yl)phenyl]phenyl]-[1]benzothiolo[2,3-a]carbazole is c1cc(-c2ccc(-n3c4ccccc4c4ccc5c(c43)Cc3ccccc3-5)cc2)cc(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c1.
What is the InChIKey of 12-[3-[4-(12H-indeno[2,1-a]carbazol-11-yl)phenyl]phenyl]-[1]benzothiolo[2,3-a]carbazole?
The InChIKey is CUEYTPHJNWAJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H30N2S/c1-2-13-35-32(10-1)29-43-36(35)24-25-40-37-14-3-6-17-44(37)50(47(40)43)33-22-20-30(21-23-33)31-11-9-12-34(28-31)51-45-18-7-4-15-38(45)41-26-27-42-39-16-5-8-19-46(39)52-49(42)48(41)51/h1-28H,29H2.
What are the key properties of 12-[3-[4-(12H-indeno[2,1-a]carbazol-11-yl)phenyl]phenyl]-[1]benzothiolo[2,3-a]carbazole?
12-[3-[4-(12H-indeno[2,1-a]carbazol-11-yl)phenyl]phenyl]-[1]benzothiolo[2,3-a]carbazole has a molecular weight of 678.86 g/mol, XLogP of 13.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[3-[4-(12H-indeno[2,1-a]carbazol-11-yl)phenyl]phenyl]-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 167337151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).