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

C124H92N6 — CID 165110589

IUPAC1-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
SMILESCc1cccc(N(c2ccccc2)c2cc(N(c3ccccc3)c3cccc(C)c3)c3ccc4cccc5ccc2c3c54)c1.Cc1ccccc1N(c1ccccc1)c1cc(N(c2ccccc2)c2ccccc2C)c2ccc3cccc4ccc1c2c43.c1ccc(N(c2ccccc2)c2cc(N(c3ccccc3)c3ccccc3)c3ccc4cccc5ccc2c3c54)cc1
InChIInChI=1S/2C42H32N2.C40H28N2/c1-29-12-9-20-35(26-29)43(33-16-5-3-6-17-33)39-28-40(44(34-18-7-4-8-19-34)36-21-10-13-30(2)27-36)38-25-23-32-15-11-14-31-22-24-37(39)42(38)41(31)32;1-29-14-9-11-22-37(29)43(33-18-5-3-6-19-33)39-28-40(44(34-20-7-4-8-21-34)38-23-12-10-15-30(38)2)36-27-25-32-17-13-16-31-24-26-35(39)42(36)41(31)32;1-5-16-31(17-6-1)41(32-18-7-2-8-19-32)37-28-38(42(33-20-9-3-10-21-33)34-22-11-4-12-23-34)36-27-25-30-15-13-14-29-24-26-35(37)40(36)39(29)30/h2*3-28H,1-2H3;1-28H
InChIKeyZWNUBWUAMQBRSB-UHFFFAOYSA-N
MW1666.14 g/mol
LogP35.80
Rot. Bonds18

About 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

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 (PubChem CID 165110589) has the molecular formula C124H92N6 and a molecular weight of 1666.14 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID165110589
Molecular FormulaC124H92N6
Molecular Weight1666.14 g/mol
Exact Mass1664.74
IUPAC Name1-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
SMILESCc1cccc(N(c2ccccc2)c2cc(N(c3ccccc3)c3cccc(C)c3)c3ccc4cccc5ccc2c3c54)c1.Cc1ccccc1N(c1ccccc1)c1cc(N(c2ccccc2)c2ccccc2C)c2ccc3cccc4ccc1c2c43.c1ccc(N(c2ccccc2)c2cc(N(c3ccccc3)c3ccccc3)c3ccc4cccc5ccc2c3c54)cc1
InChIInChI=1S/2C42H32N2.C40H28N2/c1-29-12-9-20-35(26-29)43(33-16-5-3-6-17-33)39-28-40(44(34-18-7-4-8-19-34)36-21-10-13-30(2)27-36)38-25-23-32-15-11-14-31-22-24-37(39)42(38)41(31)32;1-29-14-9-11-22-37(29)43(33-18-5-3-6-19-33)39-28-40(44(34-20-7-4-8-21-34)38-23-12-10-15-30(38)2)36-27-25-32-17-13-16-31-24-26-35(39)42(36)41(31)32;1-5-16-31(17-6-1)41(32-18-7-2-8-19-32)37-28-38(42(33-20-9-3-10-21-33)34-22-11-4-12-23-34)36-27-25-30-15-13-14-29-24-26-35(37)40(36)39(29)30/h2*3-28H,1-2H3;1-28H
InChIKeyZWNUBWUAMQBRSB-UHFFFAOYSA-N
XLogP35.80
TPSA19.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms130
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001666.14
LogP ≤ 535.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

1-N,6-N-bis(2-methylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-bis(3-methylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,1-N,6-N,6-N-tetraphenylpyrene-1,6-diamine
CID 165065666
1-N,3-N-bis(2-methylphenyl)-1-N,3-N-di(pyren-1-yl)benzene-1,3-diamine
CID 15220908
1-N-(3-methylphenyl)-1-N,6-N,6-N-triphenylpyrene-1,6-diamine
CID 143254467
N-(4-methylphenyl)-N-naphthalen-1-ylnaphthalen-1-amine;N-(2-methylphenyl)-N-phenylnaphthalen-1-amine;N-(2-methylphenyl)-N-phenylnaphthalen-2-amine;N-(3-methylphenyl)-N-phenylnaphthalen-1-amine;N-(3-methylphenyl)-N-phenylnaphthalen-2-amine;N-(4-methylphenyl)-N-phenylnaphthalen-2-amine
CID 158492638
3,8-dimethyl-1-N,1-N,6-N,6-N-tetrakis(3-methylphenyl)pyrene-1,6-diamine
CID 59645632
1-N,6-N-bis(2-methyl-3,5-diphenylphenyl)-1-N,6-N-bis(2-methylphenyl)pyrene-1,6-diamine;1-N,6-N-bis(2-methyl-3,5-diphenylphenyl)-1-N,6-N-bis(3-methylphenyl)pyrene-1,6-diamine;1-N,6-N-bis(2-methyl-3,5-diphenylphenyl)-1-N,6-N-bis(4-methylphenyl)pyrene-1,6-diamine;1-N,6-N-bis(2-methyl-3,5-diphenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 162041133
1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis(2-methyl-5-phenylphenyl)pyrene-1,6-diamine
CID 129062537
1-N,3-N-bis(2-methyl-3-phenylphenyl)-1-N,3-N-diphenylpyrene-1,3-diamine
CID 129062810
2,3-dimethyl-N-(3-methylphenyl)-N-phenylaniline
CID 139772462
1-N,5-N-bis[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-1-N,5-N-diphenylnaphthalene-1,5-diamine
CID 20754061
N-[4-[3,5-bis[4-(2-methyl-N-(2-methylphenyl)anilino)phenyl]phenyl]phenyl]-2-methyl-N-(2-methylphenyl)aniline;N-[4-[3,5-bis[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]phenyl]phenyl]-3-methyl-N-(3-methylphenyl)aniline;N-[4-[3,5-bis[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
CID 158435448
3-N-[3-(4-methyl-N-[3-[4-[4-(4-methyl-N-(2-methylphenyl)anilino)-N-(2,4,6-trimethylphenyl)anilino]-N-naphthalen-2-ylanilino]phenyl]anilino)phenyl]-1-N-(3-methylphenyl)-1-N,3-N-bis(4-methylphenyl)benzene-1,3-diamine
CID 90265205

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(N(c2ccccc2)c2cc(N(c3ccccc3)c3cccc(C)c3)c3ccc4cccc5ccc2c3c54)c1.Cc1ccccc1N(c1ccccc1)c1cc(N(c2ccccc2)c2ccccc2C)c2ccc3cccc4ccc1c2c43.c1ccc(N(c2ccccc2)c2cc(N(c3ccccc3)c3ccccc3)c3ccc4cccc5ccc2c3c54)cc1.
What is the InChIKey of 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?
The InChIKey is ZWNUBWUAMQBRSB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C42H32N2.C40H28N2/c1-29-12-9-20-35(26-29)43(33-16-5-3-6-17-33)39-28-40(44(34-18-7-4-8-19-34)36-21-10-13-30(2)27-36)38-25-23-32-15-11-14-31-22-24-37(39)42(38)41(31)32;1-29-14-9-11-22-37(29)43(33-18-5-3-6-19-33)39-28-40(44(34-20-7-4-8-21-34)38-23-12-10-15-30(38)2)36-27-25-32-17-13-16-31-24-26-35(39)42(36)41(31)32;1-5-16-31(17-6-1)41(32-18-7-2-8-19-32)37-28-38(42(33-20-9-3-10-21-33)34-22-11-4-12-23-34)36-27-25-30-15-13-14-29-24-26-35(37)40(36)39(29)30/h2*3-28H,1-2H3;1-28H.
What are the key properties of 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?
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 has a molecular weight of 1666.14 g/mol, XLogP of 35.80, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165110589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).