CID 174017618

C44H27BN3O — CID 174017618

IUPAC—
SMILES[B]1c2c(-c3cccc4c3[nH]c3c5ccccc5oc43)cc(N(c3ccccc3)c3ccccc3)cc2-n2c3ccccc3c3cccc1c32
InChIInChI=1S/C44H27BN3O/c1-3-13-27(14-4-1)47(28-15-5-2-6-16-28)29-25-35(31-19-11-21-34-41(31)46-42-33-18-8-10-24-39(33)49-44(34)42)40-38(26-29)48-37-23-9-7-17-30(37)32-20-12-22-36(45-40)43(32)48/h1-26,46H
InChIKeyYQZXCZMPFTYNBI-UHFFFAOYSA-N
MW624.53 g/mol
LogP10.27
Rot. Bonds4

About CID 174017618

CID 174017618 (PubChem CID 174017618) has the molecular formula C44H27BN3O and a molecular weight of 624.53 g/mol.

Molecular Properties

Compound NameCID 174017618
PubChem CID174017618
Molecular FormulaC44H27BN3O
Molecular Weight624.53 g/mol
Exact Mass624.22
IUPAC Name—
SMILES[B]1c2c(-c3cccc4c3[nH]c3c5ccccc5oc43)cc(N(c3ccccc3)c3ccccc3)cc2-n2c3ccccc3c3cccc1c32
InChIInChI=1S/C44H27BN3O/c1-3-13-27(14-4-1)47(28-15-5-2-6-16-28)29-25-35(31-19-11-21-34-41(31)46-42-33-18-8-10-24-39(33)49-44(34)42)40-38(26-29)48-37-23-9-7-17-30(37)32-20-12-22-36(45-40)43(32)48/h1-26,46H
InChIKeyYQZXCZMPFTYNBI-UHFFFAOYSA-N
XLogP10.27
TPSA37.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.53
LogP ≤ 510.27
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

N-[4-(9H-carbazol-1-yl)phenyl]-N-(4-dibenzofuran-4-ylphenyl)-4-[4-(9-phenylcarbazol-3-yl)phenyl]aniline
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N-[4-(2-carbazol-9-ylphenyl)phenyl]-3-dibenzofuran-4-yl-N-phenylaniline
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CID 174016373
CID 174016373
4-(2-carbazol-9-ylphenyl)-N-(3-phenanthren-9-ylphenyl)-N-phenyldibenzofuran-2-amine
CID 176608198
N-[4-(2-carbazol-9-yl-4-phenylphenyl)phenyl]-N-(4-dibenzofuran-4-ylphenyl)-4-naphthalen-2-ylaniline
CID 139545467
N,N-diphenyl-3,25-dioxa-19-aza-32-boranonacyclo[17.13.1.120,24.02,10.04,9.012,33.013,18.026,31.032,34]tetratriaconta-1(33),2(10),4,6,8,11,13,15,17,20(34),21,23,26,28,30-pentadecaen-22-amine
CID 170519869
4-[4-(N-(4-carbazol-9-ylphenyl)-4-dibenzofuran-4-ylanilino)phenyl]-N,N-diphenylaniline
CID 58510633
4-(3-carbazol-9-ylphenyl)-N-(4-dibenzofuran-1-ylphenyl)-N-phenyldibenzofuran-2-amine
CID 176609649
N-(4-dibenzofuran-4-ylphenyl)-N-phenyl-4-[4-[2-(2-phenylcarbazol-9-yl)phenyl]phenyl]aniline
CID 164724975
3-[4-(2-carbazol-9-ylphenyl)phenyl]-N-(4-dibenzofuran-4-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline
CID 139544982
N,N-diphenyl-4-(12-phenyl-[1]benzofuro[2,3-a]carbazol-6-yl)aniline
CID 134275427
N-[4-[4-(2-carbazol-9-ylphenyl)phenyl]phenyl]-N-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-4-phenylaniline
CID 139545258

Frequently Asked Questions

What is the IUPAC name of CID 174017618?
The IUPAC name of CID 174017618 (CID 174017618) is not available.
What is the SMILES notation for CID 174017618?
The canonical SMILES for CID 174017618 is [B]1c2c(-c3cccc4c3[nH]c3c5ccccc5oc43)cc(N(c3ccccc3)c3ccccc3)cc2-n2c3ccccc3c3cccc1c32.
What is the InChIKey of CID 174017618?
The InChIKey is YQZXCZMPFTYNBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27BN3O/c1-3-13-27(14-4-1)47(28-15-5-2-6-16-28)29-25-35(31-19-11-21-34-41(31)46-42-33-18-8-10-24-39(33)49-44(34)42)40-38(26-29)48-37-23-9-7-17-30(37)32-20-12-22-36(45-40)43(32)48/h1-26,46H.
What are the key properties of CID 174017618?
CID 174017618 has a molecular weight of 624.53 g/mol, XLogP of 10.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174017618 is sourced from PubChem (CID 174017618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).