3,8-dimethyl-1-N,6-N-dinaphthalen-1-yl-1-N-phenyl-6-N-pyridin-2-ylpyrene-1,6-diamine;3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5,7,9(26),10,12,14,17,19,21(25),22-tridecaene;9-phenyl-10-(10-phenylanthracen-9-yl)anthracene;9-(4-phenylphenyl)-10-[10-(4-phenylphenyl)anthracen-9-yl]anthracene;1-N,1-N,6-N,6-N-tetraphenylpyrene-1,6-diamine

C219H145N5 — CID 161326583

About 3,8-dimethyl-1-N,6-N-dinaphthalen-1-yl-1-N-phenyl-6-N-pyridin-2-ylpyrene-1,6-diamine;3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5,7,9(26),10,12,14,17,19,21(25),22-tridecaene;9-phenyl-10-(10-phenylanthracen-9-yl)anthracene;9-(4-phenylphenyl)-10-[10-(4-phenylphenyl)anthracen-9-yl]anthracene;1-N,1-N,6-N,6-N-tetraphenylpyrene-1,6-diamine

3,8-dimethyl-1-N,6-N-dinaphthalen-1-yl-1-N-phenyl-6-N-pyridin-2-ylpyrene-1,6-diamine;3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5,7,9(26),10,12,14,17,19,21(25),22-tridecaene;9-phenyl-10-(10-phenylanthracen-9-yl)anthracene;9-(4-phenylphenyl)-10-[10-(4-phenylphenyl)anthracen-9-yl]anthracene;1-N,1-N,6-N,6-N-tetraphenylpyrene-1,6-diamine (PubChem CID 161326583) has the molecular formula C219H145N5 and a molecular weight of 2846.60 g/mol. Its IUPAC name is 3,8-dimethyl-1-N,6-N-dinaphthalen-1-yl-1-N-phenyl-6-N-pyridin-2-ylpyrene-1,6-diamine;3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5,7,9(26),10,12,14,17,19,21(25),22-tridecaene;9-phenyl-10-(10-phenylanthracen-9-yl)anthracene;9-(4-phenylphenyl)-10-[10-(4-phenylphenyl)anthracen-9-yl]anthracene;1-N,1-N,6-N,6-N-tetraphenylpyrene-1,6-diamine.

Molecular Properties

• Compound Name: 3,8-dimethyl-1-N,6-N-dinaphthalen-1-yl-1-N-phenyl-6-N-pyridin-2-ylpyrene-1,6-diamine;3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5,7,9(26),10,12,14,17,19,21(25),22-tridecaene;9-phenyl-10-(10-phenylanthracen-9-yl)anthracene;9-(4-phenylphenyl)-10-[10-(4-phenylphenyl)anthracen-9-yl]anthracene;1-N,1-N,6-N,6-N-tetraphenylpyrene-1,6-diamine
• PubChem CID: 161326583
• Molecular Formula: C219H145N5
• Molecular Weight: 2846.60 g/mol
• Exact Mass: 2844.15
• IUPAC Name: 3,8-dimethyl-1-N,6-N-dinaphthalen-1-yl-1-N-phenyl-6-N-pyridin-2-ylpyrene-1,6-diamine;3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5,7,9(26),10,12,14,17,19,21(25),22-tridecaene;9-phenyl-10-(10-phenylanthracen-9-yl)anthracene;9-(4-phenylphenyl)-10-[10-(4-phenylphenyl)anthracen-9-yl]anthracene;1-N,1-N,6-N,6-N-tetraphenylpyrene-1,6-diamine
• SMILES: Cc1cc(N(c2ccccc2)c2cccc3ccccc23)c2ccc3c(C)cc(N(c4ccccn4)c4cccc5ccccc45)c4ccc1c2c34.c1ccc(-c2c3c4cccc5cccc(c3c(-c3ccccc3)c3c6cccc7cccc(c23)c76)c54)cc1.c1ccc(-c2c3ccccc3c(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)c3ccccc23)cc1.c1ccc(-c2ccc(-c3c4ccccc4c(-c4c5ccccc5c(-c5ccc(-c6ccccc6)cc5)c5ccccc45)c4ccccc34)cc2)cc1.c1ccc(N(c2ccccc2)c2ccc3ccc4c(N(c5ccccc5)c5ccccc5)ccc5ccc2c3c54)cc1
• InChI: InChI=1S/C52H34.C49H35N3.C40H28N2.C40H26.C38H22/c1-3-15-35(16-4-1)37-27-31-39(32-28-37)49-41-19-7-11-23-45(41)51(46-24-12-8-20-42(46)49)52-47-25-13-9-21-43(47)50(44-22-10-14-26-48(44)52)40-33-29-38(30-34-40)36-17-5-2-6-18-36;1-32-30-45(51(36-18-4-3-5-19-36)43-22-12-16-34-14-6-8-20-39(34)43)41-27-25-38-33(2)31-46(42-28-26-37(32)48(41)49(38)42)52(47-24-10-11-29-50-47)44-23-13-17-35-15-7-9-21-40(35)44;1-5-13-31(14-6-1)41(32-15-7-2-8-16-32)37-27-23-29-22-26-36-38(28-24-30-21-25-35(37)39(29)40(30)36)42(33-17-9-3-10-18-33)34-19-11-4-12-20-34;1-3-15-27(16-4-1)37-29-19-7-11-23-33(29)39(34-24-12-8-20-30(34)37)40-35-25-13-9-21-31(35)38(28-17-5-2-6-18-28)32-22-10-14-26-36(32)40;1-3-11-25(12-4-1)33-35-27-19-7-15-23-17-9-21-29(31(23)27)37(35)34(26-13-5-2-6-14-26)38-30-22-10-18-24-16-8-20-28(32(24)30)36(33)38/h1-34H;3-31H,1-2H3;1-28H;1-26H;1-22H
• InChIKey: VKVWXPHZAJKRJF-UHFFFAOYSA-N
• XLogP: 62.12
• TPSA: 25.85 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 22
• Heavy Atoms: 224
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2846.60
LogP ≤ 5	62.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,8-dimethyl-1-N,6-N-dinaphthalen-1-yl-1-N-phenyl-6-N-pyridin-2-ylpyrene-1,6-diamine;3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5,7,9(26),10,12,14,17,19,21(25),22-tridecaene;9-phenyl-10-(10-phenylanthracen-9-yl)anthracene;9-(4-phenylphenyl)-10-[10-(4-phenylphenyl)anthracen-9-yl]anthracene;1-N,1-N,6-N,6-N-tetraphenylpyrene-1,6-diamine?

The IUPAC name of 3,8-dimethyl-1-N,6-N-dinaphthalen-1-yl-1-N-phenyl-6-N-pyridin-2-ylpyrene-1,6-diamine;3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5,7,9(26),10,12,14,17,19,21(25),22-tridecaene;9-phenyl-10-(10-phenylanthracen-9-yl)anthracene;9-(4-phenylphenyl)-10-[10-(4-phenylphenyl)anthracen-9-yl]anthracene;1-N,1-N,6-N,6-N-tetraphenylpyrene-1,6-diamine (CID 161326583) is 3,8-dimethyl-1-N,6-N-dinaphthalen-1-yl-1-N-phenyl-6-N-pyridin-2-ylpyrene-1,6-diamine;3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5,7,9(26),10,12,14,17,19,21(25),22-tridecaene;9-phenyl-10-(10-phenylanthracen-9-yl)anthracene;9-(4-phenylphenyl)-10-[10-(4-phenylphenyl)anthracen-9-yl]anthracene;1-N,1-N,6-N,6-N-tetraphenylpyrene-1,6-diamine.

What is the SMILES notation for 3,8-dimethyl-1-N,6-N-dinaphthalen-1-yl-1-N-phenyl-6-N-pyridin-2-ylpyrene-1,6-diamine;3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5,7,9(26),10,12,14,17,19,21(25),22-tridecaene;9-phenyl-10-(10-phenylanthracen-9-yl)anthracene;9-(4-phenylphenyl)-10-[10-(4-phenylphenyl)anthracen-9-yl]anthracene;1-N,1-N,6-N,6-N-tetraphenylpyrene-1,6-diamine?

The canonical SMILES for 3,8-dimethyl-1-N,6-N-dinaphthalen-1-yl-1-N-phenyl-6-N-pyridin-2-ylpyrene-1,6-diamine;3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5,7,9(26),10,12,14,17,19,21(25),22-tridecaene;9-phenyl-10-(10-phenylanthracen-9-yl)anthracene;9-(4-phenylphenyl)-10-[10-(4-phenylphenyl)anthracen-9-yl]anthracene;1-N,1-N,6-N,6-N-tetraphenylpyrene-1,6-diamine is Cc1cc(N(c2ccccc2)c2cccc3ccccc23)c2ccc3c(C)cc(N(c4ccccn4)c4cccc5ccccc45)c4ccc1c2c34.c1ccc(-c2c3c4cccc5cccc(c3c(-c3ccccc3)c3c6cccc7cccc(c23)c76)c54)cc1.c1ccc(-c2c3ccccc3c(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)c3ccccc23)cc1.c1ccc(-c2ccc(-c3c4ccccc4c(-c4c5ccccc5c(-c5ccc(-c6ccccc6)cc5)c5ccccc45)c4ccccc34)cc2)cc1.c1ccc(N(c2ccccc2)c2ccc3ccc4c(N(c5ccccc5)c5ccccc5)ccc5ccc2c3c54)cc1.

What is the InChIKey of 3,8-dimethyl-1-N,6-N-dinaphthalen-1-yl-1-N-phenyl-6-N-pyridin-2-ylpyrene-1,6-diamine;3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5,7,9(26),10,12,14,17,19,21(25),22-tridecaene;9-phenyl-10-(10-phenylanthracen-9-yl)anthracene;9-(4-phenylphenyl)-10-[10-(4-phenylphenyl)anthracen-9-yl]anthracene;1-N,1-N,6-N,6-N-tetraphenylpyrene-1,6-diamine?

The InChIKey is VKVWXPHZAJKRJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H34.C49H35N3.C40H28N2.C40H26.C38H22/c1-3-15-35(16-4-1)37-27-31-39(32-28-37)49-41-19-7-11-23-45(41)51(46-24-12-8-20-42(46)49)52-47-25-13-9-21-43(47)50(44-22-10-14-26-48(44)52)40-33-29-38(30-34-40)36-17-5-2-6-18-36;1-32-30-45(51(36-18-4-3-5-19-36)43-22-12-16-34-14-6-8-20-39(34)43)41-27-25-38-33(2)31-46(42-28-26-37(32)48(41)49(38)42)52(47-24-10-11-29-50-47)44-23-13-17-35-15-7-9-21-40(35)44;1-5-13-31(14-6-1)41(32-15-7-2-8-16-32)37-27-23-29-22-26-36-38(28-24-30-21-25-35(37)39(29)40(30)36)42(33-17-9-3-10-18-33)34-19-11-4-12-20-34;1-3-15-27(16-4-1)37-29-19-7-11-23-33(29)39(34-24-12-8-20-30(34)37)40-35-25-13-9-21-31(35)38(28-17-5-2-6-18-28)32-22-10-14-26-36(32)40;1-3-11-25(12-4-1)33-35-27-19-7-15-23-17-9-21-29(31(23)27)37(35)34(26-13-5-2-6-14-26)38-30-22-10-18-24-16-8-20-28(32(24)30)36(33)38/h1-34H;3-31H,1-2H3;1-28H;1-26H;1-22H.

What are the key properties of 3,8-dimethyl-1-N,6-N-dinaphthalen-1-yl-1-N-phenyl-6-N-pyridin-2-ylpyrene-1,6-diamine;3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5,7,9(26),10,12,14,17,19,21(25),22-tridecaene;9-phenyl-10-(10-phenylanthracen-9-yl)anthracene;9-(4-phenylphenyl)-10-[10-(4-phenylphenyl)anthracen-9-yl]anthracene;1-N,1-N,6-N,6-N-tetraphenylpyrene-1,6-diamine?

3,8-dimethyl-1-N,6-N-dinaphthalen-1-yl-1-N-phenyl-6-N-pyridin-2-ylpyrene-1,6-diamine;3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5,7,9(26),10,12,14,17,19,21(25),22-tridecaene;9-phenyl-10-(10-phenylanthracen-9-yl)anthracene;9-(4-phenylphenyl)-10-[10-(4-phenylphenyl)anthracen-9-yl]anthracene;1-N,1-N,6-N,6-N-tetraphenylpyrene-1,6-diamine has a molecular weight of 2846.60 g/mol, XLogP of 62.12, 22 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,8-dimethyl-1-N,6-N-dinaphthalen-1-yl-1-N-phenyl-6-N-pyridin-2-ylpyrene-1,6-diamine;3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5,7,9(26),10,12,14,17,19,21(25),22-tridecaene;9-phenyl-10-(10-phenylanthracen-9-yl)anthracene;9-(4-phenylphenyl)-10-[10-(4-phenylphenyl)anthracen-9-yl]anthracene;1-N,1-N,6-N,6-N-tetraphenylpyrene-1,6-diamine is sourced from PubChem (CID 161326583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).