CID 174151035

C60H32B5N3S — CID 174151035

IUPAC—
SMILES[B]c1c([B])c([B])c(-c2cccc(-c3ccc4sc5cccc(-n6c7ccccc7c7cc(-n8c9ccccc9c9cc(-n%10c%11ccccc%11c%11ccccc%11%10)ccc98)ccc76)c5c4c3)c2)c([B])c1[B]
InChIInChI=1S/C60H32B5N3S/c61-56-54(57(62)59(64)60(65)58(56)63)35-12-9-11-33(29-35)34-23-28-52-44(30-34)55-51(21-10-22-53(55)69-52)68-48-20-8-4-16-41(48)43-32-37(25-27-50(43)68)67-47-19-7-3-15-40(47)42-31-36(24-26-49(42)67)66-45-17-5-1-13-38(45)39-14-2-6-18-46(39)66/h1-32H
InChIKeyNLNXZJTUAVXGON-UHFFFAOYSA-N
MW881.06 g/mol
LogP10.65
Rot. Bonds5

About CID 174151035

CID 174151035 (PubChem CID 174151035) has the molecular formula C60H32B5N3S and a molecular weight of 881.06 g/mol.

Molecular Properties

Compound NameCID 174151035
PubChem CID174151035
Molecular FormulaC60H32B5N3S
Molecular Weight881.06 g/mol
Exact Mass881.28
IUPAC Name—
SMILES[B]c1c([B])c([B])c(-c2cccc(-c3ccc4sc5cccc(-n6c7ccccc7c7cc(-n8c9ccccc9c9cc(-n%10c%11ccccc%11c%11ccccc%11%10)ccc98)ccc76)c5c4c3)c2)c([B])c1[B]
InChIInChI=1S/C60H32B5N3S/c61-56-54(57(62)59(64)60(65)58(56)63)35-12-9-11-33(29-35)34-23-28-52-44(30-34)55-51(21-10-22-53(55)69-52)68-48-20-8-4-16-41(48)43-32-37(25-27-50(43)68)67-47-19-7-3-15-40(47)42-31-36(24-26-49(42)67)66-45-17-5-1-13-38(45)39-14-2-6-18-46(39)66/h1-32H
InChIKeyNLNXZJTUAVXGON-UHFFFAOYSA-N
XLogP10.65
TPSA14.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.06
LogP ≤ 510.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-carbazol-9-yl-9-[9-(8-carbazol-9-yldibenzothiophen-1-yl)carbazol-3-yl]carbazole
CID 176831748
3-(9-dibenzothiophen-1-ylcarbazol-3-yl)-9-phenylcarbazole;3-(9-phenylcarbazol-3-yl)-9-(8-phenyldibenzothiophen-1-yl)carbazole
CID 165095044
9-dibenzothiophen-1-yl-3-(9-dibenzothiophen-1-ylcarbazol-3-yl)carbazole
CID 90294485
9-(8-carbazol-9-yldibenzothiophen-1-yl)-3-methylcarbazole
CID 126754707
3-carbazol-9-yl-9-[9-(3-carbazol-9-ylcarbazol-9-yl)dibenzothiophen-1-yl]carbazole
CID 176831685
3-[4-(9-dibenzothiophen-1-ylcarbazol-3-yl)phenyl]-9-phenylcarbazole
CID 118148116
3-(3-anthracen-9-ylphenyl)-9-dibenzothiophen-1-ylcarbazole
CID 90310025
1,2,3,4-tetradeuterio-9-[9-[8-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzothiophen-1-yl]carbazol-3-yl]carbazole
CID 170517793
3-(18-carbazol-9-yl-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-5-yl)-6,9-diphenylcarbazole
CID 59147343
3-(9-phenylcarbazol-3-yl)-9-[9-(4-phenylphenyl)dibenzothiophen-2-yl]carbazole
CID 177077251
3-carbazol-9-yl-9-[9-(9-carbazol-9-yldibenzothiophen-3-yl)carbazol-3-yl]carbazole
CID 176831682
9-(8-carbazol-9-yldibenzothiophen-1-yl)-2-methylcarbazole
CID 126754595

Frequently Asked Questions

What is the IUPAC name of CID 174151035?
The IUPAC name of CID 174151035 (CID 174151035) is not available.
What is the SMILES notation for CID 174151035?
The canonical SMILES for CID 174151035 is [B]c1c([B])c([B])c(-c2cccc(-c3ccc4sc5cccc(-n6c7ccccc7c7cc(-n8c9ccccc9c9cc(-n%10c%11ccccc%11c%11ccccc%11%10)ccc98)ccc76)c5c4c3)c2)c([B])c1[B].
What is the InChIKey of CID 174151035?
The InChIKey is NLNXZJTUAVXGON-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H32B5N3S/c61-56-54(57(62)59(64)60(65)58(56)63)35-12-9-11-33(29-35)34-23-28-52-44(30-34)55-51(21-10-22-53(55)69-52)68-48-20-8-4-16-41(48)43-32-37(25-27-50(43)68)67-47-19-7-3-15-40(47)42-31-36(24-26-49(42)67)66-45-17-5-1-13-38(45)39-14-2-6-18-46(39)66/h1-32H.
What are the key properties of CID 174151035?
CID 174151035 has a molecular weight of 881.06 g/mol, XLogP of 10.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174151035 is sourced from PubChem (CID 174151035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).