CID 145486102

C32H23BBrN — CID 145486102

IUPAC—
SMILES[B]c1cc2c3ccccc3c(Br)cc2c2cc(N(c3ccc(C)cc3)c3ccc(C)cc3)ccc12
InChIInChI=1S/C32H23BBrN/c1-20-7-11-22(12-8-20)35(23-13-9-21(2)10-14-23)24-15-16-26-28(17-24)30-19-32(34)27-6-4-3-5-25(27)29(30)18-31(26)33/h3-19H,1-2H3
InChIKeyLGISHHISJALNPY-UHFFFAOYSA-N
MW512.26 g/mol
LogP8.79
Rot. Bonds3

About CID 145486102

CID 145486102 (PubChem CID 145486102) has the molecular formula C32H23BBrN and a molecular weight of 512.26 g/mol.

Molecular Properties

Compound NameCID 145486102
PubChem CID145486102
Molecular FormulaC32H23BBrN
Molecular Weight512.26 g/mol
Exact Mass511.11
IUPAC Name—
SMILES[B]c1cc2c3ccccc3c(Br)cc2c2cc(N(c3ccc(C)cc3)c3ccc(C)cc3)ccc12
InChIInChI=1S/C32H23BBrN/c1-20-7-11-22(12-8-20)35(23-13-9-21(2)10-14-23)24-15-16-26-28(17-24)30-19-32(34)27-6-4-3-5-25(27)29(30)18-31(26)33/h3-19H,1-2H3
InChIKeyLGISHHISJALNPY-UHFFFAOYSA-N
XLogP8.79
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.26
LogP ≤ 58.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

5-N,5-N,18-N,18-N-tetrakis(4-methylphenyl)hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21,23,25-tridecaene-5,18-diamine
CID 89010641
2-N,6-N-bis(4-methylphenyl)-2-N,6-N-diphenyltriphenylene-2,6-diamine
CID 20733869
8-N,8-N,22-N,22-N-tetrakis(4-methylphenyl)octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2(16),3,5(10),6,8,11(30),12,14,17,19(24),20,22,25(29),26-pentadecaene-8,22-diamine
CID 58309470
N-(4-methylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-3-amine
CID 134568085
4-N,4-N,17-N,17-N-tetrakis(4-methylphenyl)-35-thiaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.028,36.029,34]heptatriaconta-1(37),2(7),3,5,8,10,12,14(19),15,17,20,22,24,26,28(36),29,31,33-octadecaene-4,17-diamine
CID 130465409
N-[4-(4-phenylphenyl)phenyl]-N-[4-[4-[4-(4-phenylphenyl)-N-triphenylen-2-ylanilino]phenyl]phenyl]triphenylen-2-amine;N-phenyl-N-[4-[4-[4-(4-phenylphenyl)-N-triphenylen-2-ylanilino]phenyl]phenyl]triphenylen-2-amine
CID 157494706
N-phenyl-N-[4-[4-[4-(4-phenylphenyl)-N-triphenylen-2-ylanilino]phenyl]phenyl]triphenylen-2-amine
CID 58362096
5-N,18-N-bis(4-methylphenyl)-5-N,18-N-diphenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine
CID 121260427
4-methyl-N-(4-methylphenyl)-N-[4-[(E)-2-(4-triphenylen-2-ylphenyl)ethenyl]phenyl]aniline
CID 89314584
3-N-(4-methylphenyl)-3-N-[4-(4-methyl-N-[3-(N-phenylanilino)phenyl]anilino)phenyl]-1-N,1-N-diphenylbenzene-1,3-diamine
CID 59866528
2-N,7-N-bis(4-tert-butylphenyl)-9,10-dimethyl-2-N-(4-methylphenyl)-7-N-phenylphenanthrene-2,7-diamine
CID 144657375
2-N,8-N-bis(4-bromophenyl)-2-N,8-N-bis(4-methylphenyl)dibenzofuran-2,8-diamine;2-N,8-N-bis(4-methylphenyl)-2-N,8-N-diphenyldibenzofuran-2,8-diamine
CID 164952868

Frequently Asked Questions

What is the IUPAC name of CID 145486102?
The IUPAC name of CID 145486102 (CID 145486102) is not available.
What is the SMILES notation for CID 145486102?
The canonical SMILES for CID 145486102 is [B]c1cc2c3ccccc3c(Br)cc2c2cc(N(c3ccc(C)cc3)c3ccc(C)cc3)ccc12.
What is the InChIKey of CID 145486102?
The InChIKey is LGISHHISJALNPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23BBrN/c1-20-7-11-22(12-8-20)35(23-13-9-21(2)10-14-23)24-15-16-26-28(17-24)30-19-32(34)27-6-4-3-5-25(27)29(30)18-31(26)33/h3-19H,1-2H3.
What are the key properties of CID 145486102?
CID 145486102 has a molecular weight of 512.26 g/mol, XLogP of 8.79, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 145486102 is sourced from PubChem (CID 145486102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).