CID 174018470

C57H39BN3 — CID 174018470

IUPAC—
SMILESCc1ccc(N2c3ccc(N(c4ccccc4)c4ccccc4)cc3[B]c3c(-c4cccc5c4[nH]c4cc6ccccc6cc45)cc4ccccc4c32)c(-c2ccccc2)c1
InChIInChI=1S/C57H39BN3/c1-37-28-30-53(48(32-37)38-16-5-2-6-17-38)61-54-31-29-44(60(42-21-7-3-8-22-42)43-23-9-4-10-24-43)36-51(54)58-55-50(34-41-20-13-14-25-45(41)57(55)61)47-27-15-26-46-49-33-39-18-11-12-19-40(39)35-52(49)59-56(46)47/h2-36,59H,1H3
InChIKeyVPFKKQUKSCAODV-UHFFFAOYSA-N
MW776.77 g/mol
LogP14.18
Rot. Bonds6

About CID 174018470

CID 174018470 (PubChem CID 174018470) has the molecular formula C57H39BN3 and a molecular weight of 776.77 g/mol.

Molecular Properties

Compound NameCID 174018470
PubChem CID174018470
Molecular FormulaC57H39BN3
Molecular Weight776.77 g/mol
Exact Mass776.32
IUPAC Name—
SMILESCc1ccc(N2c3ccc(N(c4ccccc4)c4ccccc4)cc3[B]c3c(-c4cccc5c4[nH]c4cc6ccccc6cc45)cc4ccccc4c32)c(-c2ccccc2)c1
InChIInChI=1S/C57H39BN3/c1-37-28-30-53(48(32-37)38-16-5-2-6-17-38)61-54-31-29-44(60(42-21-7-3-8-22-42)43-23-9-4-10-24-43)36-51(54)58-55-50(34-41-20-13-14-25-45(41)57(55)61)47-27-15-26-46-49-33-39-18-11-12-19-40(39)35-52(49)59-56(46)47/h2-36,59H,1H3
InChIKeyVPFKKQUKSCAODV-UHFFFAOYSA-N
XLogP14.18
TPSA22.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.77
LogP ≤ 514.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 174018434
CID 174018434
3-(9H-carbazol-1-yl)-N,N-bis[4-(9H-carbazol-1-yl)phenyl]aniline
CID 141212248
N-(9-phenyldibenzothiophen-2-yl)-N-(4-phenylphenyl)-5H-benzo[b]carbazol-2-amine
CID 169302985
N-naphthalen-2-yl-8-[7-(N-phenylanilino)dibenzothiophen-3-yl]-N-(4-phenylphenyl)-9H-carbazol-3-amine
CID 154697274
4-(6-phenyldibenzothiophen-4-yl)-5H-benzo[b]carbazole
CID 142572200
3-phenyl-N-[4-(10-phenylphenanthren-1-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 146631737
N,N-bis(4-methylphenyl)-4-naphthalen-1-yl-3-phenylaniline
CID 155377108
9-[4-(9H-carbazol-1-yl)phenyl]-N,N-diphenylcarbazol-3-amine
CID 141087826
3-phenanthren-9-yl-N-(4-phenanthren-9-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]aniline
CID 142614555
3-naphthalen-1-yl-N-[4-(4-naphthalen-1-ylphenyl)phenyl]-N-[4-[2-[2-(2-phenylphenyl)phenyl]phenyl]phenyl]aniline
CID 172501995
8-dibenzothiophen-4-yl-N,N-diphenyl-9H-carbazol-3-amine
CID 154697104
3-(4-anthra[1,2-b][1]benzothiol-6-ylphenyl)-N,N-diphenylaniline
CID 155318247

Frequently Asked Questions

What is the IUPAC name of CID 174018470?
The IUPAC name of CID 174018470 (CID 174018470) is not available.
What is the SMILES notation for CID 174018470?
The canonical SMILES for CID 174018470 is Cc1ccc(N2c3ccc(N(c4ccccc4)c4ccccc4)cc3[B]c3c(-c4cccc5c4[nH]c4cc6ccccc6cc45)cc4ccccc4c32)c(-c2ccccc2)c1.
What is the InChIKey of CID 174018470?
The InChIKey is VPFKKQUKSCAODV-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H39BN3/c1-37-28-30-53(48(32-37)38-16-5-2-6-17-38)61-54-31-29-44(60(42-21-7-3-8-22-42)43-23-9-4-10-24-43)36-51(54)58-55-50(34-41-20-13-14-25-45(41)57(55)61)47-27-15-26-46-49-33-39-18-11-12-19-40(39)35-52(49)59-56(46)47/h2-36,59H,1H3.
What are the key properties of CID 174018470?
CID 174018470 has a molecular weight of 776.77 g/mol, XLogP of 14.18, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174018470 is sourced from PubChem (CID 174018470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).