CID 174110940

C54H42B10N2 — CID 174110940

IUPAC—
SMILES[B]c1c([B])c([B])c(-c2cc(-c3c([B])c([B])c([B])c([B])c3[B])cc(-n3c4ccccc4c4ccc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)c(C(C)(C)C)c43)c2)c([B])c1[B]
InChIInChI=1S/C54H42B10N2/c1-52(2,3)27-14-17-35-32(23-27)33-24-28(53(4,5)6)15-18-36(33)66(35)37-19-16-31-30-12-10-11-13-34(30)65(51(31)40(37)54(7,8)9)29-21-25(38-41(55)45(59)49(63)46(60)42(38)56)20-26(22-29)39-43(57)47(61)50(64)48(62)44(39)58/h10-24H,1-9H3
InChIKeyRMUXZPKCUQCQNE-UHFFFAOYSA-N
MW827.06 g/mol
LogP3.05
Rot. Bonds4

About CID 174110940

CID 174110940 (PubChem CID 174110940) has the molecular formula C54H42B10N2 and a molecular weight of 827.06 g/mol.

Molecular Properties

Compound NameCID 174110940
PubChem CID174110940
Molecular FormulaC54H42B10N2
Molecular Weight827.06 g/mol
Exact Mass828.43
IUPAC Name—
SMILES[B]c1c([B])c([B])c(-c2cc(-c3c([B])c([B])c([B])c([B])c3[B])cc(-n3c4ccccc4c4ccc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)c(C(C)(C)C)c43)c2)c([B])c1[B]
InChIInChI=1S/C54H42B10N2/c1-52(2,3)27-14-17-35-32(23-27)33-24-28(53(4,5)6)15-18-36(33)66(35)37-19-16-31-30-12-10-11-13-34(30)65(51(31)40(37)54(7,8)9)29-21-25(38-41(55)45(59)49(63)46(60)42(38)56)20-26(22-29)39-43(57)47(61)50(64)48(62)44(39)58/h10-24H,1-9H3
InChIKeyRMUXZPKCUQCQNE-UHFFFAOYSA-N
XLogP3.05
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms66
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500827.06
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

9-[3,5-bis(3,5-ditert-butylphenyl)phenyl]-1-tert-butyl-2-(3,6-ditert-butylcarbazol-9-yl)carbazole;9-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-tert-butyl-2-(3,6-ditert-butylcarbazol-9-yl)carbazole
CID 159726780
1-tert-butyl-2-carbazol-9-yl-9-phenylcarbazole;9-(2-tert-butyl-3-carbazol-9-ylphenyl)carbazole;9-[2-tert-butyl-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]carbazole;9-(2-tert-butyl-3-phenylphenyl)carbazole;3,6-ditert-butyl-9-[2-tert-butyl-3-(3,6-ditert-butylcarbazol-9-yl)phenyl]carbazole;3,6-ditert-butyl-9-(2-tert-butyl-3-phenylphenyl)carbazole
CID 159023225
CID 174101214
CID 174101214
1-tert-butyl-2-carbazol-9-yl-9-phenylcarbazole;9-(2-tert-butyl-3-carbazol-9-ylphenyl)carbazole;9-(2-tert-butyl-3-phenylphenyl)carbazole;9-[2-tert-butyl-3-(2,3,4,6-tetradeuterio-5-methylphenyl)phenyl]carbazole;3,6-ditert-butyl-9-[2-tert-butyl-3-(3,6-ditert-butylcarbazol-9-yl)phenyl]carbazole
CID 165024093
9-[3-[3-tert-butyl-10-(4-methylphenyl)anthracen-9-yl]phenyl]carbazole
CID 58991842
9-[4-(2-tert-butyl-10-phenylanthracen-9-yl)phenyl]carbazole
CID 58991757
9-tert-butyl-5,12-diphenylindolo[3,2-c]carbazole
CID 58489582
4-[1-(3,6-ditert-butylcarbazol-9-yl)carbazol-9-yl]benzonitrile
CID 145345165
12-[4-[4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]phenyl]phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 167193410
3,6-ditert-butyl-9-(3-carbazol-9-ylphenyl)carbazole
CID 59399108
9-[4-[2-tert-butyl-10-(4-methylphenyl)anthracen-9-yl]phenyl]carbazole
CID 58991829
2-tert-butyl-9-carbazol-9-yl-5,12-diphenylindolo[3,2-c]carbazole
CID 58489622

Frequently Asked Questions

What is the IUPAC name of CID 174110940?
The IUPAC name of CID 174110940 (CID 174110940) is not available.
What is the SMILES notation for CID 174110940?
The canonical SMILES for CID 174110940 is [B]c1c([B])c([B])c(-c2cc(-c3c([B])c([B])c([B])c([B])c3[B])cc(-n3c4ccccc4c4ccc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)c(C(C)(C)C)c43)c2)c([B])c1[B].
What is the InChIKey of CID 174110940?
The InChIKey is RMUXZPKCUQCQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H42B10N2/c1-52(2,3)27-14-17-35-32(23-27)33-24-28(53(4,5)6)15-18-36(33)66(35)37-19-16-31-30-12-10-11-13-34(30)65(51(31)40(37)54(7,8)9)29-21-25(38-41(55)45(59)49(63)46(60)42(38)56)20-26(22-29)39-43(57)47(61)50(64)48(62)44(39)58/h10-24H,1-9H3.
What are the key properties of CID 174110940?
CID 174110940 has a molecular weight of 827.06 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174110940 is sourced from PubChem (CID 174110940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).