CID 174092996

C38H35BNO2 — CID 174092996

IUPAC—
SMILESCC(C)(O)C(C)(C)O[B]c1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc3ccc4ccccc4c3c2)cc1
InChIInChI=1S/C38H35BNO2/c1-37(2,41)38(3,4)42-39-31-19-24-33(25-20-31)40(32-21-16-28(17-22-32)27-10-6-5-7-11-27)34-23-18-30-15-14-29-12-8-9-13-35(29)36(30)26-34/h5-26,41H,1-4H3
InChIKeyFFGDDOHUWCGRBO-UHFFFAOYSA-N
MW548.52 g/mol
LogP8.94
Rot. Bonds8

About CID 174092996

CID 174092996 (PubChem CID 174092996) has the molecular formula C38H35BNO2 and a molecular weight of 548.52 g/mol.

Molecular Properties

Compound NameCID 174092996
PubChem CID174092996
Molecular FormulaC38H35BNO2
Molecular Weight548.52 g/mol
Exact Mass548.28
IUPAC Name—
SMILESCC(C)(O)C(C)(C)O[B]c1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc3ccc4ccccc4c3c2)cc1
InChIInChI=1S/C38H35BNO2/c1-37(2,41)38(3,4)42-39-31-19-24-33(25-20-31)40(32-21-16-28(17-22-32)27-10-6-5-7-11-27)34-23-18-30-15-14-29-12-8-9-13-35(29)36(30)26-34/h5-26,41H,1-4H3
InChIKeyFFGDDOHUWCGRBO-UHFFFAOYSA-N
XLogP8.94
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.52
LogP ≤ 58.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

N-phenanthren-2-yl-N-(4-phenylphenyl)chrysen-3-amine
CID 170135801
N-(3,4-diphenylphenyl)-N-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenanthren-3-amine
CID 177080967
4-methyl-N-(4-phenanthren-3-ylphenyl)-N-(4-phenylphenyl)aniline
CID 118122906
N-(4-chrysen-3-ylphenyl)-4-phenyl-N-(4-phenylphenyl)aniline
CID 170135838
N,N-bis(4-phenylphenyl)chrysen-2-amine
CID 164748030
CID 170776887
CID 170776887
N,N-bis[4-(4-phenanthren-2-ylphenyl)phenyl]-4-(4-phenylphenyl)aniline
CID 135299426
N,N-bis(4-phenanthren-2-ylphenyl)-4-phenylaniline
CID 135299389
CID 163788526
CID 163788526
4-(N-phenanthren-3-yl-4-phenylanilino)-2-phenylbenzenethiol
CID 138748381
N-(3,4-diphenylphenyl)-N-[4-[2-(2-phenylphenyl)phenyl]phenyl]phenanthren-3-amine
CID 177081043
N-phenanthren-3-yl-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 118122758

Frequently Asked Questions

What is the IUPAC name of CID 174092996?
The IUPAC name of CID 174092996 (CID 174092996) is not available.
What is the SMILES notation for CID 174092996?
The canonical SMILES for CID 174092996 is CC(C)(O)C(C)(C)O[B]c1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc3ccc4ccccc4c3c2)cc1.
What is the InChIKey of CID 174092996?
The InChIKey is FFGDDOHUWCGRBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35BNO2/c1-37(2,41)38(3,4)42-39-31-19-24-33(25-20-31)40(32-21-16-28(17-22-32)27-10-6-5-7-11-27)34-23-18-30-15-14-29-12-8-9-13-35(29)36(30)26-34/h5-26,41H,1-4H3.
What are the key properties of CID 174092996?
CID 174092996 has a molecular weight of 548.52 g/mol, XLogP of 8.94, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174092996 is sourced from PubChem (CID 174092996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).