6-bis(2,4,6-trimethylphenyl)boranyl-3,8-dimethyl-N-naphthalen-2-yl-N-phenylpyren-1-amine

C52H46BN — CID 140727779

IUPAC6-bis(2,4,6-trimethylphenyl)boranyl-3,8-dimethyl-N-naphthalen-2-yl-N-phenylpyren-1-amine
SMILESCc1cc(C)c(B(c2c(C)cc(C)cc2C)c2cc(C)c3ccc4c(N(c5ccccc5)c5ccc6ccccc6c5)cc(C)c5ccc2c3c54)c(C)c1
InChIInChI=1S/C52H46BN/c1-31-24-35(5)51(36(6)25-31)53(52-37(7)26-32(2)27-38(52)8)47-28-33(3)43-21-23-46-48(29-34(4)44-20-22-45(47)49(43)50(44)46)54(41-16-10-9-11-17-41)42-19-18-39-14-12-13-15-40(39)30-42/h9-30H,1-8H3
InChIKeyXMSPJVGSPVBRJD-UHFFFAOYSA-N
MW695.76 g/mol
LogP12.19
Rot. Bonds6

About 6-bis(2,4,6-trimethylphenyl)boranyl-3,8-dimethyl-N-naphthalen-2-yl-N-phenylpyren-1-amine

6-bis(2,4,6-trimethylphenyl)boranyl-3,8-dimethyl-N-naphthalen-2-yl-N-phenylpyren-1-amine (PubChem CID 140727779) has the molecular formula C52H46BN and a molecular weight of 695.76 g/mol. Its IUPAC name is 6-bis(2,4,6-trimethylphenyl)boranyl-3,8-dimethyl-N-naphthalen-2-yl-N-phenylpyren-1-amine.

Molecular Properties

Compound Name6-bis(2,4,6-trimethylphenyl)boranyl-3,8-dimethyl-N-naphthalen-2-yl-N-phenylpyren-1-amine
PubChem CID140727779
Molecular FormulaC52H46BN
Molecular Weight695.76 g/mol
Exact Mass695.37
IUPAC Name6-bis(2,4,6-trimethylphenyl)boranyl-3,8-dimethyl-N-naphthalen-2-yl-N-phenylpyren-1-amine
SMILESCc1cc(C)c(B(c2c(C)cc(C)cc2C)c2cc(C)c3ccc4c(N(c5ccccc5)c5ccc6ccccc6c5)cc(C)c5ccc2c3c54)c(C)c1
InChIInChI=1S/C52H46BN/c1-31-24-35(5)51(36(6)25-31)53(52-37(7)26-32(2)27-38(52)8)47-28-33(3)43-21-23-46-48(29-34(4)44-20-22-45(47)49(43)50(44)46)54(41-16-10-9-11-17-41)42-19-18-39-14-12-13-15-40(39)30-42/h9-30H,1-8H3
InChIKeyXMSPJVGSPVBRJD-UHFFFAOYSA-N
XLogP12.19
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.76
LogP ≤ 512.19
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'}

Analyze 6-bis(2,4,6-trimethylphenyl)boranyl-3,8-dimethyl-N-naphthalen-2-yl-N-phenylpyren-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[(2,4-dimethylphenyl)-(2,4,6-trimethylphenyl)boranyl]-N-(4-methylphenyl)-N-naphthalen-2-ylpyren-1-amine
CID 140727741
6-bis(2,4,6-trimethylphenyl)boranyl-N-phenanthren-2-yl-N-(2,4,6-trimethylphenyl)pyren-1-amine
CID 140727737
ethane;(8-methyl-6-phenylpyren-1-yl)-bis(2,4,6-trimethylphenyl)borane
CID 143594205
4-[[8-bis[2,6-dimethyl-4-(N-phenylanilino)phenyl]boranyl-3,6-di(propan-2-yl)pyren-1-yl]-[2,6-dimethyl-4-(N-phenylanilino)phenyl]boranyl]-3,5-dimethyl-N,N-diphenylaniline
CID 168795527
3,8-dimethyl-1-N,1-N,6-N,6-N-tetrakis(3-methylphenyl)pyrene-1,6-diamine
CID 59645632
1-N,6-N-dinaphthalen-2-yl-1-N,6-N,3,8-tetraphenylpyrene-1,6-diamine
CID 58323098
2-methyl-4-N-naphthalen-2-yl-1-N,1-N-bis[4-(N-naphthalen-2-ylanilino)phenyl]-4-N-phenylbenzene-1,4-diamine
CID 91550926
1-N,3-N-bis(2-methylphenyl)-1-N,3-N-diphenylpyrene-1,3-diamine;1-N,3-N-bis(3-methylphenyl)-1-N,3-N-diphenylpyrene-1,3-diamine;1-N,1-N,3-N,3-N-tetraphenylpyrene-1,3-diamine
CID 165110589
3,8-dimethyl-N,N-diphenyl-6-[4-(N-phenylanilino)phenyl]pyren-1-amine
CID 118516665
9-N-[4-(dimethylamino)phenyl]-4,14,14-trimethyl-2-N-(4-methylphenyl)-2-N,9-N-dinaphthalen-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8,10,15(19),16-octaene-2,9-diamine
CID 159667092
6-N-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)-3,8-dimethyl-1-N-naphthalen-2-yl-1-N,6-N-bis(2-phenylphenyl)pyrene-1,6-diamine
CID 118547519
1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 59260496

Frequently Asked Questions

What is the IUPAC name of 6-bis(2,4,6-trimethylphenyl)boranyl-3,8-dimethyl-N-naphthalen-2-yl-N-phenylpyren-1-amine?
The IUPAC name of 6-bis(2,4,6-trimethylphenyl)boranyl-3,8-dimethyl-N-naphthalen-2-yl-N-phenylpyren-1-amine (CID 140727779) is 6-bis(2,4,6-trimethylphenyl)boranyl-3,8-dimethyl-N-naphthalen-2-yl-N-phenylpyren-1-amine.
What is the SMILES notation for 6-bis(2,4,6-trimethylphenyl)boranyl-3,8-dimethyl-N-naphthalen-2-yl-N-phenylpyren-1-amine?
The canonical SMILES for 6-bis(2,4,6-trimethylphenyl)boranyl-3,8-dimethyl-N-naphthalen-2-yl-N-phenylpyren-1-amine is Cc1cc(C)c(B(c2c(C)cc(C)cc2C)c2cc(C)c3ccc4c(N(c5ccccc5)c5ccc6ccccc6c5)cc(C)c5ccc2c3c54)c(C)c1.
What is the InChIKey of 6-bis(2,4,6-trimethylphenyl)boranyl-3,8-dimethyl-N-naphthalen-2-yl-N-phenylpyren-1-amine?
The InChIKey is XMSPJVGSPVBRJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H46BN/c1-31-24-35(5)51(36(6)25-31)53(52-37(7)26-32(2)27-38(52)8)47-28-33(3)43-21-23-46-48(29-34(4)44-20-22-45(47)49(43)50(44)46)54(41-16-10-9-11-17-41)42-19-18-39-14-12-13-15-40(39)30-42/h9-30H,1-8H3.
What are the key properties of 6-bis(2,4,6-trimethylphenyl)boranyl-3,8-dimethyl-N-naphthalen-2-yl-N-phenylpyren-1-amine?
6-bis(2,4,6-trimethylphenyl)boranyl-3,8-dimethyl-N-naphthalen-2-yl-N-phenylpyren-1-amine has a molecular weight of 695.76 g/mol, XLogP of 12.19, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bis(2,4,6-trimethylphenyl)boranyl-3,8-dimethyl-N-naphthalen-2-yl-N-phenylpyren-1-amine is sourced from PubChem (CID 140727779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).