CID 174099542

C54H33B5N2 — CID 174099542

IUPAC—
SMILES[B]c1c([B])c([B])c(-n2c3ccccc3c3c(-c4cccc(N(c5ccc(-c6ccccc6)cc5)c5ccc(-c6ccc(-c7ccccc7)cc6)cc5)c4)cccc32)c([B])c1[B]
InChIInChI=1S/C54H33B5N2/c55-49-50(56)52(58)54(53(59)51(49)57)61-46-19-8-7-17-45(46)48-44(18-10-20-47(48)61)40-15-9-16-43(33-40)60(41-29-25-38(26-30-41)35-13-5-2-6-14-35)42-31-27-39(28-32-42)37-23-21-36(22-24-37)34-11-3-1-4-12-34/h1-33H
InChIKeyPEXQWXAMLJFABK-UHFFFAOYSA-N
MW763.93 g/mol
LogP8.89
Rot. Bonds8

About CID 174099542

CID 174099542 (PubChem CID 174099542) has the molecular formula C54H33B5N2 and a molecular weight of 763.93 g/mol.

Molecular Properties

Compound NameCID 174099542
PubChem CID174099542
Molecular FormulaC54H33B5N2
Molecular Weight763.93 g/mol
Exact Mass764.31
IUPAC Name—
SMILES[B]c1c([B])c([B])c(-n2c3ccccc3c3c(-c4cccc(N(c5ccc(-c6ccccc6)cc5)c5ccc(-c6ccc(-c7ccccc7)cc6)cc5)c4)cccc32)c([B])c1[B]
InChIInChI=1S/C54H33B5N2/c55-49-50(56)52(58)54(53(59)51(49)57)61-46-19-8-7-17-45(46)48-44(18-10-20-47(48)61)40-15-9-16-43(33-40)60(41-29-25-38(26-30-41)35-13-5-2-6-14-35)42-31-27-39(28-32-42)37-23-21-36(22-24-37)34-11-3-1-4-12-34/h1-33H
InChIKeyPEXQWXAMLJFABK-UHFFFAOYSA-N
XLogP8.89
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.93
LogP ≤ 58.89
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

3-[3-(9-phenylcarbazol-4-yl)phenyl]-N-(4-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline
CID 166660208
3-[3-(9-phenylcarbazol-4-yl)phenyl]-N,N-bis[4-(4-phenylphenyl)phenyl]aniline
CID 167196004
3-phenyl-N-[3-[3-(9-phenylcarbazol-4-yl)phenyl]phenyl]-N-(4-phenylphenyl)aniline
CID 166660552
N-[4-(3,5-diphenylphenyl)phenyl]-3,5-diphenyl-N-[3-[3-(9-phenylcarbazol-4-yl)phenyl]phenyl]aniline
CID 167195663
3-(9-phenylcarbazol-4-yl)-N-(4-phenylphenyl)-N-[4-(2-phenylphenyl)phenyl]aniline
CID 166660074
3-[3-(9-naphthalen-1-ylcarbazol-4-yl)phenyl]-N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 166660105
1-N,1-N-diphenyl-3-N-[3-(N-phenylanilino)phenyl]-3-N-[3-(9-phenylcarbazol-4-yl)phenyl]benzene-1,3-diamine
CID 177275916
5,9-diphenyl-N-[4-(9-phenylcarbazol-4-yl)phenyl]-N-(3-phenylphenyl)carbazol-2-amine
CID 169009961
N-(4-naphthalen-2-ylphenyl)-3-(9-phenylcarbazol-4-yl)-N-(4-phenylphenyl)aniline
CID 167195790
3-(7,9-diphenylcarbazol-4-yl)-N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 166659605
N,9-diphenyl-5-(3-phenylphenyl)-N-(4-phenylphenyl)carbazol-2-amine
CID 169009789
3-[3-(4-carbazol-9-ylphenyl)phenyl]-N,N-diphenyl-5-(9-phenylcarbazol-4-yl)aniline
CID 144888422

Frequently Asked Questions

What is the IUPAC name of CID 174099542?
The IUPAC name of CID 174099542 (CID 174099542) is not available.
What is the SMILES notation for CID 174099542?
The canonical SMILES for CID 174099542 is [B]c1c([B])c([B])c(-n2c3ccccc3c3c(-c4cccc(N(c5ccc(-c6ccccc6)cc5)c5ccc(-c6ccc(-c7ccccc7)cc6)cc5)c4)cccc32)c([B])c1[B].
What is the InChIKey of CID 174099542?
The InChIKey is PEXQWXAMLJFABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H33B5N2/c55-49-50(56)52(58)54(53(59)51(49)57)61-46-19-8-7-17-45(46)48-44(18-10-20-47(48)61)40-15-9-16-43(33-40)60(41-29-25-38(26-30-41)35-13-5-2-6-14-35)42-31-27-39(28-32-42)37-23-21-36(22-24-37)34-11-3-1-4-12-34/h1-33H.
What are the key properties of CID 174099542?
CID 174099542 has a molecular weight of 763.93 g/mol, XLogP of 8.89, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174099542 is sourced from PubChem (CID 174099542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).