CID 174245382

C48H22B9NO — CID 174245382

IUPAC—
SMILES[B]c1c([B])c([B])c2c(c1[B])c([B])c(N(c1cccc(-c3ccc(-c4cccc5c4oc4ccccc45)cc3)c1)c1cccc3ccccc13)c1c([B])c([B])c([B])c([B])c12
InChIInChI=1S/C48H22B9NO/c49-38-34-35-37(41(52)46(57)44(55)39(35)50)47(42(53)36(34)40(51)45(56)43(38)54)58(32-16-6-9-24-8-1-2-12-28(24)32)27-11-5-10-26(22-27)23-18-20-25(21-19-23)29-14-7-15-31-30-13-3-4-17-33(30)59-48(29)31/h1-22H
InChIKeyPWQGZSSSGIVCBE-UHFFFAOYSA-N
MW726.02 g/mol
LogP2.99
Rot. Bonds5

About CID 174245382

CID 174245382 (PubChem CID 174245382) has the molecular formula C48H22B9NO and a molecular weight of 726.02 g/mol.

Molecular Properties

Compound NameCID 174245382
PubChem CID174245382
Molecular FormulaC48H22B9NO
Molecular Weight726.02 g/mol
Exact Mass727.25
IUPAC Name—
SMILES[B]c1c([B])c([B])c2c(c1[B])c([B])c(N(c1cccc(-c3ccc(-c4cccc5c4oc4ccccc45)cc3)c1)c1cccc3ccccc13)c1c([B])c([B])c([B])c([B])c12
InChIInChI=1S/C48H22B9NO/c49-38-34-35-37(41(52)46(57)44(55)39(35)50)47(42(53)36(34)40(51)45(56)43(38)54)58(32-16-6-9-24-8-1-2-12-28(24)32)27-11-5-10-26(22-27)23-18-20-25(21-19-23)29-14-7-15-31-30-13-3-4-17-33(30)59-48(29)31/h1-22H
InChIKeyPWQGZSSSGIVCBE-UHFFFAOYSA-N
XLogP2.99
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500726.02
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(4-dibenzofuran-4-ylphenyl)-4-(4-naphthalen-1-ylphenyl)-N-phenylaniline;N-(4-dibenzofuran-4-ylphenyl)-N-[4-(4-naphthalen-1-ylphenyl)phenyl]-3-phenylaniline;N-(4-dibenzofuran-4-ylphenyl)-N-[4-(4-naphthalen-1-ylphenyl)phenyl]-4-phenylaniline
CID 157200619
N-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline;N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 157079303
N-(4-dibenzofuran-4-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]naphthalen-1-amine
CID 59136875
N-(3-dibenzofuran-1-ylphenyl)-N-(4-dibenzofuran-4-ylphenyl)naphthalen-1-amine
CID 170676836
N-[3-[4-(2-carbazol-9-ylphenyl)phenyl]phenyl]-N-(4-dibenzofuran-4-ylphenyl)naphthalen-1-amine
CID 139544547
4-[4-[4-(4-dibenzofuran-4-ylphenyl)-N-(4-triphenylen-2-ylphenyl)anilino]phenyl]-N,N-diphenylaniline;N-[4-[4-[4-(4-dibenzofuran-4-ylphenyl)-N-(4-triphenylen-2-ylphenyl)anilino]phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 157429192
4-[4-(N-(4-dibenzofuran-4-ylphenyl)-4-triphenylen-2-ylanilino)phenyl]-N,N-diphenylaniline;N-[4-[4-(N-(4-dibenzofuran-4-ylphenyl)-4-triphenylen-2-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 162213494
N-(4-dibenzofuran-4-ylphenyl)-N-(3-phenylphenyl)naphtho[1,2-b][1]benzofuran-10-amine
CID 168803987
N-(4-dibenzofuran-4-ylphenyl)-N,3-bis(4-naphthalen-2-ylphenyl)aniline
CID 155374297
5-N-(4-dibenzofuran-4-ylphenyl)-1-N,3-N-dinaphthalen-1-yl-1-N,3-N,5-N-triphenylbenzene-1,3,5-triamine
CID 118604838
N-(4-dibenzofuran-4-ylphenyl)-3-phenanthren-3-yl-N-(3-phenanthren-3-ylphenyl)aniline
CID 142614641
N-(4-dibenzofuran-2-ylphenyl)-N-(4-dibenzofuran-4-ylphenyl)naphthalen-1-amine;N-(4-dibenzofuran-2-ylphenyl)-N-(4-dibenzofuran-4-ylphenyl)-4-phenylaniline;N-(4-dibenzofuran-2-ylphenyl)-N-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-4-phenylaniline;N-(4-dibenzofuran-4-ylphenyl)-N-[4-(4-dibenzofuran-2-ylphenyl)phenyl]-4-phenylaniline
CID 158645308

Frequently Asked Questions

What is the IUPAC name of CID 174245382?
The IUPAC name of CID 174245382 (CID 174245382) is not available.
What is the SMILES notation for CID 174245382?
The canonical SMILES for CID 174245382 is [B]c1c([B])c([B])c2c(c1[B])c([B])c(N(c1cccc(-c3ccc(-c4cccc5c4oc4ccccc45)cc3)c1)c1cccc3ccccc13)c1c([B])c([B])c([B])c([B])c12.
What is the InChIKey of CID 174245382?
The InChIKey is PWQGZSSSGIVCBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H22B9NO/c49-38-34-35-37(41(52)46(57)44(55)39(35)50)47(42(53)36(34)40(51)45(56)43(38)54)58(32-16-6-9-24-8-1-2-12-28(24)32)27-11-5-10-26(22-27)23-18-20-25(21-19-23)29-14-7-15-31-30-13-3-4-17-33(30)59-48(29)31/h1-22H.
What are the key properties of CID 174245382?
CID 174245382 has a molecular weight of 726.02 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174245382 is sourced from PubChem (CID 174245382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).