CID 174140279

C42H23BNS2 — CID 174140279

IUPAC—
SMILES[B]1c2cc(-n3c4ccccc4c4ccc5sc6ccccc6c5c43)ccc2-c2cc(-c3ccc4sc5ccccc5c4c3)ccc21
InChIInChI=1S/C42H23BNS2/c1-4-10-36-28(7-1)30-17-20-40-41(31-9-3-6-12-38(31)46-40)42(30)44(36)26-15-16-27-32-21-24(13-18-34(32)43-35(27)23-26)25-14-19-39-33(22-25)29-8-2-5-11-37(29)45-39/h1-23H
InChIKeyOWKCOKXBVCLDSY-UHFFFAOYSA-N
MW616.60 g/mol
LogP10.82
Rot. Bonds2

About CID 174140279

CID 174140279 (PubChem CID 174140279) has the molecular formula C42H23BNS2 and a molecular weight of 616.60 g/mol.

Molecular Properties

Compound NameCID 174140279
PubChem CID174140279
Molecular FormulaC42H23BNS2
Molecular Weight616.60 g/mol
Exact Mass616.14
IUPAC Name—
SMILES[B]1c2cc(-n3c4ccccc4c4ccc5sc6ccccc6c5c43)ccc2-c2cc(-c3ccc4sc5ccccc5c4c3)ccc21
InChIInChI=1S/C42H23BNS2/c1-4-10-36-28(7-1)30-17-20-40-41(31-9-3-6-12-38(31)46-40)42(30)44(36)26-15-16-27-32-21-24(13-18-34(32)43-35(27)23-26)25-14-19-39-33(22-25)29-8-2-5-11-37(29)45-39/h1-23H
InChIKeyOWKCOKXBVCLDSY-UHFFFAOYSA-N
XLogP10.82
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.60
LogP ≤ 510.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

12-[3-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 167192716
12-[4-(3-carbazol-9-ylphenyl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 167192765
9-(8-dibenzothiophen-2-yldibenzothiophen-3-yl)carbazole
CID 170688683
4-[4-([1]benzothiolo[3,2-a]carbazol-12-yl)-2-dibenzothiophen-2-ylphenyl]-2-(2-cyanophenyl)benzonitrile
CID 139339715
9-(7-dibenzothiophen-2-yldibenzothiophen-2-yl)carbazole
CID 170278398
12-[4-(3,5-diphenylphenyl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 118503100
12-[4-[4-[3,5-di(carbazol-9-yl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 167193191
12-phenyl-15-(4-phenylphenyl)-24-thia-12,15-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.018,23]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),18,20,22,26-dodecaene
CID 144705068
5-dibenzothiophen-2-yl-12-dibenzothiophen-3-ylindolo[3,2-c]carbazole
CID 170393793
12-(5-dibenzothiophen-2-yl-2-pyridinyl)-[1]benzothiolo[3,2-a]carbazole
CID 118503126
5-(3-dibenzothiophen-2-ylphenyl)-12-phenylindolo[3,2-c]carbazole
CID 118504656
12-dibenzothiophen-2-yl-5-[4-(4-phenylphenyl)phenyl]indolo[3,2-c]carbazole
CID 122598840

Frequently Asked Questions

What is the IUPAC name of CID 174140279?
The IUPAC name of CID 174140279 (CID 174140279) is not available.
What is the SMILES notation for CID 174140279?
The canonical SMILES for CID 174140279 is [B]1c2cc(-n3c4ccccc4c4ccc5sc6ccccc6c5c43)ccc2-c2cc(-c3ccc4sc5ccccc5c4c3)ccc21.
What is the InChIKey of CID 174140279?
The InChIKey is OWKCOKXBVCLDSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H23BNS2/c1-4-10-36-28(7-1)30-17-20-40-41(31-9-3-6-12-38(31)46-40)42(30)44(36)26-15-16-27-32-21-24(13-18-34(32)43-35(27)23-26)25-14-19-39-33(22-25)29-8-2-5-11-37(29)45-39/h1-23H.
What are the key properties of CID 174140279?
CID 174140279 has a molecular weight of 616.60 g/mol, XLogP of 10.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174140279 is sourced from PubChem (CID 174140279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).