1-N-anthracen-2-yl-1-N-methyl-4-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine;1-N-methyl-4-N,4-N-bis(4-methylphenyl)-1-N-perylen-3-ylbenzene-1,4-diamine;1-N-methyl-4-N,4-N-bis(4-methylphenyl)-1-N-phenanthren-9-ylbenzene-1,4-diamine

C111H92N6 — CID 158637300

IUPAC1-N-anthracen-2-yl-1-N-methyl-4-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine;1-N-methyl-4-N,4-N-bis(4-methylphenyl)-1-N-perylen-3-ylbenzene-1,4-diamine;1-N-methyl-4-N,4-N-bis(4-methylphenyl)-1-N-phenanthren-9-ylbenzene-1,4-diamine
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc(N(C)c3cc4ccccc4c4ccccc34)cc2)cc1.Cc1ccc(N(c2ccc(C)cc2)c2ccc(N(C)c3ccc4c5cccc6cccc(c7cccc3c74)c65)cc2)cc1.Cc1ccc(N(c2ccc(C)cc2)c2ccc(N(C)c3ccc4cc5ccccc5cc4c3)cc2)cc1
InChIInChI=1S/C41H32N2.2C35H30N2/c1-27-13-17-31(18-14-27)43(32-19-15-28(2)16-20-32)33-23-21-30(22-24-33)42(3)39-26-25-37-35-10-5-8-29-7-4-9-34(40(29)35)36-11-6-12-38(39)41(36)37;1-25-12-16-29(17-13-25)37(30-18-14-26(2)15-19-30)31-22-20-28(21-23-31)36(3)35-24-27-8-4-5-9-32(27)33-10-6-7-11-34(33)35;1-25-8-13-32(14-9-25)37(33-15-10-26(2)11-16-33)34-20-18-31(19-21-34)36(3)35-17-12-29-22-27-6-4-5-7-28(27)23-30(29)24-35/h4-26H,1-3H3;2*4-24H,1-3H3
InChIKeyHZXVJQBHCPLDFF-UHFFFAOYSA-N
MW1510.00 g/mol
LogP31.29
Rot. Bonds15

About 1-N-anthracen-2-yl-1-N-methyl-4-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine;1-N-methyl-4-N,4-N-bis(4-methylphenyl)-1-N-perylen-3-ylbenzene-1,4-diamine;1-N-methyl-4-N,4-N-bis(4-methylphenyl)-1-N-phenanthren-9-ylbenzene-1,4-diamine

1-N-anthracen-2-yl-1-N-methyl-4-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine;1-N-methyl-4-N,4-N-bis(4-methylphenyl)-1-N-perylen-3-ylbenzene-1,4-diamine;1-N-methyl-4-N,4-N-bis(4-methylphenyl)-1-N-phenanthren-9-ylbenzene-1,4-diamine (PubChem CID 158637300) has the molecular formula C111H92N6 and a molecular weight of 1510.00 g/mol. Its IUPAC name is 1-N-anthracen-2-yl-1-N-methyl-4-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine;1-N-methyl-4-N,4-N-bis(4-methylphenyl)-1-N-perylen-3-ylbenzene-1,4-diamine;1-N-methyl-4-N,4-N-bis(4-methylphenyl)-1-N-phenanthren-9-ylbenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-anthracen-2-yl-1-N-methyl-4-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine;1-N-methyl-4-N,4-N-bis(4-methylphenyl)-1-N-perylen-3-ylbenzene-1,4-diamine;1-N-methyl-4-N,4-N-bis(4-methylphenyl)-1-N-phenanthren-9-ylbenzene-1,4-diamine
PubChem CID158637300
Molecular FormulaC111H92N6
Molecular Weight1510.00 g/mol
Exact Mass1508.74
IUPAC Name1-N-anthracen-2-yl-1-N-methyl-4-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine;1-N-methyl-4-N,4-N-bis(4-methylphenyl)-1-N-perylen-3-ylbenzene-1,4-diamine;1-N-methyl-4-N,4-N-bis(4-methylphenyl)-1-N-phenanthren-9-ylbenzene-1,4-diamine
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc(N(C)c3cc4ccccc4c4ccccc34)cc2)cc1.Cc1ccc(N(c2ccc(C)cc2)c2ccc(N(C)c3ccc4c5cccc6cccc(c7cccc3c74)c65)cc2)cc1.Cc1ccc(N(c2ccc(C)cc2)c2ccc(N(C)c3ccc4cc5ccccc5cc4c3)cc2)cc1
InChIInChI=1S/C41H32N2.2C35H30N2/c1-27-13-17-31(18-14-27)43(32-19-15-28(2)16-20-32)33-23-21-30(22-24-33)42(3)39-26-25-37-35-10-5-8-29-7-4-9-34(40(29)35)36-11-6-12-38(39)41(36)37;1-25-12-16-29(17-13-25)37(30-18-14-26(2)15-19-30)31-22-20-28(21-23-31)36(3)35-24-27-8-4-5-9-32(27)33-10-6-7-11-34(33)35;1-25-8-13-32(14-9-25)37(33-15-10-26(2)11-16-33)34-20-18-31(19-21-34)36(3)35-17-12-29-22-27-6-4-5-7-28(27)23-30(29)24-35/h4-26H,1-3H3;2*4-24H,1-3H3
InChIKeyHZXVJQBHCPLDFF-UHFFFAOYSA-N
XLogP31.29
TPSA19.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms117
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001510.00
LogP ≤ 531.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 1-N-anthracen-2-yl-1-N-methyl-4-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine;1-N-methyl-4-N,4-N-bis(4-methylphenyl)-1-N-perylen-3-ylbenzene-1,4-diamine;1-N-methyl-4-N,4-N-bis(4-methylphenyl)-1-N-phenanthren-9-ylbenzene-1,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N-anthracen-2-yl-1-N-methyl-4-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine;1-N-methyl-4-N,4-N-bis(4-methylphenyl)-1-N-perylen-3-ylbenzene-1,4-diamine;1-N-methyl-4-N,4-N-bis(4-methylphenyl)-1-N-phenanthren-9-ylbenzene-1,4-diamine?
The IUPAC name of 1-N-anthracen-2-yl-1-N-methyl-4-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine;1-N-methyl-4-N,4-N-bis(4-methylphenyl)-1-N-perylen-3-ylbenzene-1,4-diamine;1-N-methyl-4-N,4-N-bis(4-methylphenyl)-1-N-phenanthren-9-ylbenzene-1,4-diamine (CID 158637300) is 1-N-anthracen-2-yl-1-N-methyl-4-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine;1-N-methyl-4-N,4-N-bis(4-methylphenyl)-1-N-perylen-3-ylbenzene-1,4-diamine;1-N-methyl-4-N,4-N-bis(4-methylphenyl)-1-N-phenanthren-9-ylbenzene-1,4-diamine.
What is the SMILES notation for 1-N-anthracen-2-yl-1-N-methyl-4-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine;1-N-methyl-4-N,4-N-bis(4-methylphenyl)-1-N-perylen-3-ylbenzene-1,4-diamine;1-N-methyl-4-N,4-N-bis(4-methylphenyl)-1-N-phenanthren-9-ylbenzene-1,4-diamine?
The canonical SMILES for 1-N-anthracen-2-yl-1-N-methyl-4-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine;1-N-methyl-4-N,4-N-bis(4-methylphenyl)-1-N-perylen-3-ylbenzene-1,4-diamine;1-N-methyl-4-N,4-N-bis(4-methylphenyl)-1-N-phenanthren-9-ylbenzene-1,4-diamine is Cc1ccc(N(c2ccc(C)cc2)c2ccc(N(C)c3cc4ccccc4c4ccccc34)cc2)cc1.Cc1ccc(N(c2ccc(C)cc2)c2ccc(N(C)c3ccc4c5cccc6cccc(c7cccc3c74)c65)cc2)cc1.Cc1ccc(N(c2ccc(C)cc2)c2ccc(N(C)c3ccc4cc5ccccc5cc4c3)cc2)cc1.
What is the InChIKey of 1-N-anthracen-2-yl-1-N-methyl-4-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine;1-N-methyl-4-N,4-N-bis(4-methylphenyl)-1-N-perylen-3-ylbenzene-1,4-diamine;1-N-methyl-4-N,4-N-bis(4-methylphenyl)-1-N-phenanthren-9-ylbenzene-1,4-diamine?
The InChIKey is HZXVJQBHCPLDFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H32N2.2C35H30N2/c1-27-13-17-31(18-14-27)43(32-19-15-28(2)16-20-32)33-23-21-30(22-24-33)42(3)39-26-25-37-35-10-5-8-29-7-4-9-34(40(29)35)36-11-6-12-38(39)41(36)37;1-25-12-16-29(17-13-25)37(30-18-14-26(2)15-19-30)31-22-20-28(21-23-31)36(3)35-24-27-8-4-5-9-32(27)33-10-6-7-11-34(33)35;1-25-8-13-32(14-9-25)37(33-15-10-26(2)11-16-33)34-20-18-31(19-21-34)36(3)35-17-12-29-22-27-6-4-5-7-28(27)23-30(29)24-35/h4-26H,1-3H3;2*4-24H,1-3H3.
What are the key properties of 1-N-anthracen-2-yl-1-N-methyl-4-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine;1-N-methyl-4-N,4-N-bis(4-methylphenyl)-1-N-perylen-3-ylbenzene-1,4-diamine;1-N-methyl-4-N,4-N-bis(4-methylphenyl)-1-N-phenanthren-9-ylbenzene-1,4-diamine?
1-N-anthracen-2-yl-1-N-methyl-4-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine;1-N-methyl-4-N,4-N-bis(4-methylphenyl)-1-N-perylen-3-ylbenzene-1,4-diamine;1-N-methyl-4-N,4-N-bis(4-methylphenyl)-1-N-phenanthren-9-ylbenzene-1,4-diamine has a molecular weight of 1510.00 g/mol, XLogP of 31.29, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-anthracen-2-yl-1-N-methyl-4-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine;1-N-methyl-4-N,4-N-bis(4-methylphenyl)-1-N-perylen-3-ylbenzene-1,4-diamine;1-N-methyl-4-N,4-N-bis(4-methylphenyl)-1-N-phenanthren-9-ylbenzene-1,4-diamine is sourced from PubChem (CID 158637300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).