CID 174019962

C43H27BN3 — CID 174019962

IUPAC—
SMILESCc1cccc2c3ccccc3n(-c3cc(-n4c5ccccc5c5ccccc54)cc4c3[B]c3cccc5c6ccccc6n-4c35)c12
InChIInChI=1S/C43H27BN3/c1-26-12-10-17-32-30-15-4-8-22-37(30)46(42(26)32)39-24-27(45-35-20-6-2-13-28(35)29-14-3-7-21-36(29)45)25-40-41(39)44-34-19-11-18-33-31-16-5-9-23-38(31)47(40)43(33)34/h2-25H,1H3
InChIKeyQPRRTLURJIUHKN-UHFFFAOYSA-N
MW596.52 g/mol
LogP9.25
Rot. Bonds2

About CID 174019962

CID 174019962 (PubChem CID 174019962) has the molecular formula C43H27BN3 and a molecular weight of 596.52 g/mol.

Molecular Properties

Compound NameCID 174019962
PubChem CID174019962
Molecular FormulaC43H27BN3
Molecular Weight596.52 g/mol
Exact Mass596.23
IUPAC Name—
SMILESCc1cccc2c3ccccc3n(-c3cc(-n4c5ccccc5c5ccccc54)cc4c3[B]c3cccc5c6ccccc6n-4c35)c12
InChIInChI=1S/C43H27BN3/c1-26-12-10-17-32-30-15-4-8-22-37(30)46(42(26)32)39-24-27(45-35-20-6-2-13-28(35)29-14-3-7-21-36(29)45)25-40-41(39)44-34-19-11-18-33-31-16-5-9-23-38(31)47(40)43(33)34/h2-25H,1H3
InChIKeyQPRRTLURJIUHKN-UHFFFAOYSA-N
XLogP9.25
TPSA14.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.52
LogP ≤ 59.25
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

CID 174017686
CID 174017686
9-[4,6-bis(1-methylcarbazol-9-yl)-1,3,5-triazin-2-yl]-1-methylcarbazole
CID 23399530
CID 174017719
CID 174017719
CID 174017943
CID 174017943
(Z)-but-2-ene;ethane;1-methyl-9-(3-phenylphenyl)carbazole
CID 144884443
16-carbazol-9-yl-13,19-diazanonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7,9,11,14,16,18(31),20,22,24,26(32),27,29-pentadecaene
CID 162774138
28-carbazol-9-yl-25,31-diaza-1-boratridecacyclo[28.24.1.12,6.131,50.07,12.013,18.019,24.026,55.032,37.038,43.044,49.025,57.054,56]heptapentaconta-2(57),3,5,7,9,11,13,15,17,19,21,23,26,28,30(55),32,34,36,38,40,42,44,46,48,50,52,54(56)-heptacosaene
CID 172522305
15,25-bis(1,8-dimethylcarbazol-9-yl)-12,18,22,28-tetraphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene
CID 164786778
9-[3,5-di(carbazol-9-yl)phenyl]carbazole;molecular hydrogen
CID 160506495
9-iodo-1-methylcarbazole
CID 134316149
1-methyl-9-[2-(1-methylcarbazol-9-yl)-4-(trifluoromethyl)-5-[2-(trifluoromethyl)phenyl]phenyl]carbazole
CID 158794342
bis(1-methyl-9-phenylcarbazole);2-methyl-9-phenylcarbazole;3-methyl-9-phenylcarbazole;4-methyl-9-phenylcarbazole;toluene
CID 157467248

Frequently Asked Questions

What is the IUPAC name of CID 174019962?
The IUPAC name of CID 174019962 (CID 174019962) is not available.
What is the SMILES notation for CID 174019962?
The canonical SMILES for CID 174019962 is Cc1cccc2c3ccccc3n(-c3cc(-n4c5ccccc5c5ccccc54)cc4c3[B]c3cccc5c6ccccc6n-4c35)c12.
What is the InChIKey of CID 174019962?
The InChIKey is QPRRTLURJIUHKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H27BN3/c1-26-12-10-17-32-30-15-4-8-22-37(30)46(42(26)32)39-24-27(45-35-20-6-2-13-28(35)29-14-3-7-21-36(29)45)25-40-41(39)44-34-19-11-18-33-31-16-5-9-23-38(31)47(40)43(33)34/h2-25H,1H3.
What are the key properties of CID 174019962?
CID 174019962 has a molecular weight of 596.52 g/mol, XLogP of 9.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174019962 is sourced from PubChem (CID 174019962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).