CID 174072873

C39H19B5N4S — CID 174072873

IUPAC—
SMILES[B]c1c([B])c([B])c(-c2nc(-c3ccccc3)nc(-c3cccc(-n4c5ccccc5c5ccc6c7ccccc7sc6c54)c3)n2)c([B])c1[B]
InChIInChI=1S/C39H19B5N4S/c40-30-29(31(41)33(43)34(44)32(30)42)39-46-37(20-9-2-1-3-10-20)45-38(47-39)21-11-8-12-22(19-21)48-27-15-6-4-13-23(27)25-17-18-26-24-14-5-7-16-28(24)49-36(26)35(25)48/h1-19H
InChIKeyKRPWEAGSUYWDOD-UHFFFAOYSA-N
MW629.74 g/mol
LogP4.31
Rot. Bonds4

About CID 174072873

CID 174072873 (PubChem CID 174072873) has the molecular formula C39H19B5N4S and a molecular weight of 629.74 g/mol.

Molecular Properties

Compound NameCID 174072873
PubChem CID174072873
Molecular FormulaC39H19B5N4S
Molecular Weight629.74 g/mol
Exact Mass630.18
IUPAC Name—
SMILES[B]c1c([B])c([B])c(-c2nc(-c3ccccc3)nc(-c3cccc(-n4c5ccccc5c5ccc6c7ccccc7sc6c54)c3)n2)c([B])c1[B]
InChIInChI=1S/C39H19B5N4S/c40-30-29(31(41)33(43)34(44)32(30)42)39-46-37(20-9-2-1-3-10-20)45-38(47-39)21-11-8-12-22(19-21)48-27-15-6-4-13-23(27)25-17-18-26-24-14-5-7-16-28(24)49-36(26)35(25)48/h1-19H
InChIKeyKRPWEAGSUYWDOD-UHFFFAOYSA-N
XLogP4.31
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.74
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenyl-[1]benzothiolo[2,3-a]carbazole
CID 126580350
12-dibenzothiophen-4-yl-11-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]indolo[2,3-a]carbazole
CID 121385380
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
12-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-18-(4-phenylphenyl)-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 162701847
12-[3-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole;12-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole;12-[4-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)phenyl]phenyl]-[1]benzothiolo[2,3-a]carbazole;12-[3,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole;12-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole;12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 159887916
12-[3-dibenzothiophen-4-yl-5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 154946479
9-carbazol-9-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenyl-[1]benzothiolo[2,3-a]carbazole
CID 163428513
12-[4-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-18-(3-phenylphenyl)-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 162701832
12-(3-phenylphenyl)-18-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-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 162701651
12-[3-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]-5-phenylphenyl]-[1]benzothiolo[2,3-a]carbazole
CID 154946566
12-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-11-(4-phenylphenyl)indolo[2,3-a]carbazole
CID 147484306
12-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-18-(3-phenylphenyl)-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 162701915

Frequently Asked Questions

What is the IUPAC name of CID 174072873?
The IUPAC name of CID 174072873 (CID 174072873) is not available.
What is the SMILES notation for CID 174072873?
The canonical SMILES for CID 174072873 is [B]c1c([B])c([B])c(-c2nc(-c3ccccc3)nc(-c3cccc(-n4c5ccccc5c5ccc6c7ccccc7sc6c54)c3)n2)c([B])c1[B].
What is the InChIKey of CID 174072873?
The InChIKey is KRPWEAGSUYWDOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H19B5N4S/c40-30-29(31(41)33(43)34(44)32(30)42)39-46-37(20-9-2-1-3-10-20)45-38(47-39)21-11-8-12-22(19-21)48-27-15-6-4-13-23(27)25-17-18-26-24-14-5-7-16-28(24)49-36(26)35(25)48/h1-19H.
What are the key properties of CID 174072873?
CID 174072873 has a molecular weight of 629.74 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174072873 is sourced from PubChem (CID 174072873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).