CID 174018237

C53H41BN3 — CID 174018237

IUPAC—
SMILESCc1ccc(Nc2c(-c3cc(N(c4ccccc4)c4ccccc4)cc4c3[B]c3cccc5c6ccccc6n-4c35)ccc3c2C(C)(C)c2ccccc2-3)c(C)c1
InChIInChI=1S/C53H41BN3/c1-33-26-29-46(34(2)30-33)55-51-41(28-27-40-38-20-11-13-23-44(38)53(3,4)49(40)51)43-31-37(56(35-16-7-5-8-17-35)36-18-9-6-10-19-36)32-48-50(43)54-45-24-15-22-42-39-21-12-14-25-47(39)57(48)52(42)45/h5-32,55H,1-4H3
InChIKeyHESADIOVBIPGLC-UHFFFAOYSA-N
MW730.74 g/mol
LogP12.56
Rot. Bonds6

About CID 174018237

CID 174018237 (PubChem CID 174018237) has the molecular formula C53H41BN3 and a molecular weight of 730.74 g/mol.

Molecular Properties

Compound NameCID 174018237
PubChem CID174018237
Molecular FormulaC53H41BN3
Molecular Weight730.74 g/mol
Exact Mass730.34
IUPAC Name—
SMILESCc1ccc(Nc2c(-c3cc(N(c4ccccc4)c4ccccc4)cc4c3[B]c3cccc5c6ccccc6n-4c35)ccc3c2C(C)(C)c2ccccc2-3)c(C)c1
InChIInChI=1S/C53H41BN3/c1-33-26-29-46(34(2)30-33)55-51-41(28-27-40-38-20-11-13-23-44(38)53(3,4)49(40)51)43-31-37(56(35-16-7-5-8-17-35)36-18-9-6-10-19-36)32-48-50(43)54-45-24-15-22-42-39-21-12-14-25-47(39)57(48)52(42)45/h5-32,55H,1-4H3
InChIKeyHESADIOVBIPGLC-UHFFFAOYSA-N
XLogP12.56
TPSA20.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.74
LogP ≤ 512.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 174017719
CID 174017719
32-(2,4-dimethylphenyl)-29,29-dimethyl-N,N-diphenyl-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.022,30.023,28.013,34]tetratriaconta-2(34),3,5,7,9,11,14,16,18(33),19(31),20,22(30),23,25,27-pentadecaen-16-amine
CID 174125345
CID 174017614
CID 174017614
CID 174113325
CID 174113325
N-(4-carbazol-9-ylphenyl)-N-[4-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]-4-phenylaniline
CID 66585182
N-(4-carbazol-9-ylphenyl)-9,9-dimethyl-1-phenyl-N-(4-phenylphenyl)fluoren-3-amine
CID 167197133
1-N-(9,9-dimethylfluoren-3-yl)-1-N,4-N-bis(4-methylphenyl)-4-N-(9-phenylcarbazol-3-yl)benzene-1,4-diamine
CID 71249275
2-N,7-N-bis(9,9-dimethylfluoren-2-yl)-9,9-dimethyl-2-N,7-N-diphenylfluorene-2,7-diamine;N,9-diphenyl-N-(9-phenylcarbazol-3-yl)carbazol-3-amine;3-methyl-N-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]-N-phenylaniline;1-N,1-N,4-N-triphenyl-4-N-[4-[4-(N-[4-(N-phenylanilino)phenyl]anilino)phenyl]phenyl]benzene-1,4-diamine;1-N,1-N,4-N-triphenyl-4-N-(9-phenylcarbazol-3-yl)benzene-1,4-diamine
CID 159625634
N-(3,5-dimethylphenyl)-13,13-dimethyl-N-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-amine
CID 70892951
4-N-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)-1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine
CID 71036435
N-(9,9-dimethylfluoren-3-yl)-N,9-diphenylcarbazol-1-amine
CID 155004339
3-[9-(9,9-dimethylfluoren-1-yl)carbazol-4-yl]-N-phenyl-N-[4-(4-phenylphenyl)phenyl]aniline
CID 166660384

Frequently Asked Questions

What is the IUPAC name of CID 174018237?
The IUPAC name of CID 174018237 (CID 174018237) is not available.
What is the SMILES notation for CID 174018237?
The canonical SMILES for CID 174018237 is Cc1ccc(Nc2c(-c3cc(N(c4ccccc4)c4ccccc4)cc4c3[B]c3cccc5c6ccccc6n-4c35)ccc3c2C(C)(C)c2ccccc2-3)c(C)c1.
What is the InChIKey of CID 174018237?
The InChIKey is HESADIOVBIPGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H41BN3/c1-33-26-29-46(34(2)30-33)55-51-41(28-27-40-38-20-11-13-23-44(38)53(3,4)49(40)51)43-31-37(56(35-16-7-5-8-17-35)36-18-9-6-10-19-36)32-48-50(43)54-45-24-15-22-42-39-21-12-14-25-47(39)57(48)52(42)45/h5-32,55H,1-4H3.
What are the key properties of CID 174018237?
CID 174018237 has a molecular weight of 730.74 g/mol, XLogP of 12.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174018237 is sourced from PubChem (CID 174018237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).