12-phenanthren-9-yl-[1]benzothiolo[2,3-a]carbazole

C32H19NS — CID 118502908

IUPAC12-phenanthren-9-yl-[1]benzothiolo[2,3-a]carbazole
SMILESc1ccc2c(c1)cc(-n1c3ccccc3c3ccc4c5ccccc5sc4c31)c1ccccc12
InChIInChI=1S/C32H19NS/c1-2-10-21-20(9-1)19-29(23-12-4-3-11-22(21)23)33-28-15-7-5-13-24(28)26-17-18-27-25-14-6-8-16-30(25)34-32(27)31(26)33/h1-19H
InChIKeyLGYHIXZUWZFVOV-UHFFFAOYSA-N
MW449.58 g/mol
LogP9.46
Rot. Bonds1

About 12-phenanthren-9-yl-[1]benzothiolo[2,3-a]carbazole

12-phenanthren-9-yl-[1]benzothiolo[2,3-a]carbazole (PubChem CID 118502908) has the molecular formula C32H19NS and a molecular weight of 449.58 g/mol. Its IUPAC name is 12-phenanthren-9-yl-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

Compound Name12-phenanthren-9-yl-[1]benzothiolo[2,3-a]carbazole
PubChem CID118502908
Molecular FormulaC32H19NS
Molecular Weight449.58 g/mol
Exact Mass449.12
IUPAC Name12-phenanthren-9-yl-[1]benzothiolo[2,3-a]carbazole
SMILESc1ccc2c(c1)cc(-n1c3ccccc3c3ccc4c5ccccc5sc4c31)c1ccccc12
InChIInChI=1S/C32H19NS/c1-2-10-21-20(9-1)19-29(23-12-4-3-11-22(21)23)33-28-15-7-5-13-24(28)26-17-18-27-25-14-6-8-16-30(25)34-32(27)31(26)33/h1-19H
InChIKeyLGYHIXZUWZFVOV-UHFFFAOYSA-N
XLogP9.46
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.58
LogP ≤ 59.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

12-(6-carbazol-9-ylnaphthalen-2-yl)-[1]benzothiolo[2,3-a]carbazole
CID 167193290
12-(3-carbazol-9-ylphenyl)-[1]benzothiolo[2,3-a]carbazole
CID 118503017
12-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)-2,1,3-benzothiadiazol-7-yl]-[1]benzothiolo[2,3-a]carbazole
CID 135178433
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
12-[3-phenyl-5-(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 118502961
2,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-isocyanobenzonitrile
CID 153462196
12-iodo-[1]benzothiolo[2,3-a]carbazole
CID 126517535
4,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2-(2,3,4,5,6-pentafluorophenyl)benzonitrile
CID 154960014
12-[2-([1]benzothiolo[2,3-a]carbazol-12-yl)-4-(2,6-difluorophenyl)-5-(trifluoromethyl)phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 154960581
12-[4-[4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]phenyl]phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 167193410
12-[2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 165045068
12-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 90050986

Frequently Asked Questions

What is the IUPAC name of 12-phenanthren-9-yl-[1]benzothiolo[2,3-a]carbazole?
The IUPAC name of 12-phenanthren-9-yl-[1]benzothiolo[2,3-a]carbazole (CID 118502908) is 12-phenanthren-9-yl-[1]benzothiolo[2,3-a]carbazole.
What is the SMILES notation for 12-phenanthren-9-yl-[1]benzothiolo[2,3-a]carbazole?
The canonical SMILES for 12-phenanthren-9-yl-[1]benzothiolo[2,3-a]carbazole is c1ccc2c(c1)cc(-n1c3ccccc3c3ccc4c5ccccc5sc4c31)c1ccccc12.
What is the InChIKey of 12-phenanthren-9-yl-[1]benzothiolo[2,3-a]carbazole?
The InChIKey is LGYHIXZUWZFVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H19NS/c1-2-10-21-20(9-1)19-29(23-12-4-3-11-22(21)23)33-28-15-7-5-13-24(28)26-17-18-27-25-14-6-8-16-30(25)34-32(27)31(26)33/h1-19H.
What are the key properties of 12-phenanthren-9-yl-[1]benzothiolo[2,3-a]carbazole?
12-phenanthren-9-yl-[1]benzothiolo[2,3-a]carbazole has a molecular weight of 449.58 g/mol, XLogP of 9.46, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-phenanthren-9-yl-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 118502908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).