CID 174245970

C32H13B10N — CID 174245970

IUPAC—
SMILES[B]c1c([B])c([B])c(-c2cc(Nc3cc(-c4c([B])c([B])c([B])c([B])c4[B])c4ccccc4c3)cc3ccccc23)c([B])c1[B]
InChIInChI=1S/C32H13B10N/c33-23-21(24(34)28(38)31(41)27(23)37)19-11-15(9-13-5-1-3-7-17(13)19)43-16-10-14-6-2-4-8-18(14)20(12-16)22-25(35)29(39)32(42)30(40)26(22)36/h1-12,43H
InChIKeyPCPMGSBVWYPOKI-UHFFFAOYSA-N
MW519.58 g/mol
LogP-2.99
Rot. Bonds4

About CID 174245970

CID 174245970 (PubChem CID 174245970) has the molecular formula C32H13B10N and a molecular weight of 519.58 g/mol.

Molecular Properties

Compound NameCID 174245970
PubChem CID174245970
Molecular FormulaC32H13B10N
Molecular Weight519.58 g/mol
Exact Mass521.20
IUPAC Name—
SMILES[B]c1c([B])c([B])c(-c2cc(Nc3cc(-c4c([B])c([B])c([B])c([B])c4[B])c4ccccc4c3)cc3ccccc23)c([B])c1[B]
InChIInChI=1S/C32H13B10N/c33-23-21(24(34)28(38)31(41)27(23)37)19-11-15(9-13-5-1-3-7-17(13)19)43-16-10-14-6-2-4-8-18(14)20(12-16)22-25(35)29(39)32(42)30(40)26(22)36/h1-12,43H
InChIKeyPCPMGSBVWYPOKI-UHFFFAOYSA-N
XLogP-2.99
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.58
LogP ≤ 5-2.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(2,3,4,5,6-pentadeuteriophenyl)-N-[4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]naphthalen-2-amine
CID 140891939
CID 174028986
CID 174028986
N-(2,4-diphenylphenyl)-4-phenanthren-9-ylnaphthalen-2-amine
CID 169007083
N-phenylphenanthren-2-amine
CID 23175030
N-[4-[2-naphthalen-1-yl-4-(naphthalen-2-ylamino)phenyl]phenyl]naphthalen-2-amine
CID 141423625
N-(4-anthracen-9-ylphenyl)-4-phenylaniline
CID 134240819
3-iodo-1-naphthalen-1-ylnaphthalene
CID 141152728
9-naphthalen-1-ylphenanthrene
CID 20606742
9-phenanthren-9-yl-10-[4-(10-phenanthren-9-ylanthracen-9-yl)naphthalen-1-yl]anthracene
CID 59858844
4-phenanthren-9-yl-N,3-diphenylaniline
CID 177300609
N-naphthalen-2-ylanthracen-9-amine
CID 139983847
9-naphthalen-1-yl-10-(10-phenanthren-9-ylanthracen-9-yl)anthracene
CID 140825341

Frequently Asked Questions

What is the IUPAC name of CID 174245970?
The IUPAC name of CID 174245970 (CID 174245970) is not available.
What is the SMILES notation for CID 174245970?
The canonical SMILES for CID 174245970 is [B]c1c([B])c([B])c(-c2cc(Nc3cc(-c4c([B])c([B])c([B])c([B])c4[B])c4ccccc4c3)cc3ccccc23)c([B])c1[B].
What is the InChIKey of CID 174245970?
The InChIKey is PCPMGSBVWYPOKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H13B10N/c33-23-21(24(34)28(38)31(41)27(23)37)19-11-15(9-13-5-1-3-7-17(13)19)43-16-10-14-6-2-4-8-18(14)20(12-16)22-25(35)29(39)32(42)30(40)26(22)36/h1-12,43H.
What are the key properties of CID 174245970?
CID 174245970 has a molecular weight of 519.58 g/mol, XLogP of -2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174245970 is sourced from PubChem (CID 174245970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).