1-N,6-N-bis(4-tert-butylphenyl)-3,8-dinaphthalen-2-yl-1-N,6-N-diphenylpyrene-1,6-diamine;3,8-dinaphthalen-2-yl-1-N,1-N,6-N,6-N-tetrakis(3-phenylphenyl)pyrene-1,6-diamine;1-N,1-N,6-N,6-N-tetrakis(3,5-dimethylphenyl)-3,8-dinaphthalen-2-ylpyrene-1,6-diamine

C220H168N6 — CID 160638622

IUPAC1-N,6-N-bis(4-tert-butylphenyl)-3,8-dinaphthalen-2-yl-1-N,6-N-diphenylpyrene-1,6-diamine;3,8-dinaphthalen-2-yl-1-N,1-N,6-N,6-N-tetrakis(3-phenylphenyl)pyrene-1,6-diamine;1-N,1-N,6-N,6-N-tetrakis(3,5-dimethylphenyl)-3,8-dinaphthalen-2-ylpyrene-1,6-diamine
SMILESCC(C)(C)c1ccc(N(c2ccccc2)c2cc(-c3ccc4ccccc4c3)c3ccc4c(N(c5ccccc5)c5ccc(C(C)(C)C)cc5)cc(-c5ccc6ccccc6c5)c5ccc2c3c54)cc1.Cc1cc(C)cc(N(c2cc(C)cc(C)c2)c2cc(-c3ccc4ccccc4c3)c3ccc4c(N(c5cc(C)cc(C)c5)c5cc(C)cc(C)c5)cc(-c5ccc6ccccc6c5)c5ccc2c3c54)c1.c1ccc(-c2cccc(N(c3cccc(-c4ccccc4)c3)c3cc(-c4ccc5ccccc5c4)c4ccc5c(N(c6cccc(-c7ccccc7)c6)c6cccc(-c7ccccc7)c6)cc(-c6ccc7ccccc7c6)c6ccc3c4c65)c2)cc1
InChIInChI=1S/C84H56N2.2C68H56N2/c1-5-21-57(22-6-1)65-33-17-37-71(51-65)85(72-38-18-34-66(52-72)58-23-7-2-8-24-58)81-55-79(69-43-41-61-29-13-15-31-63(61)49-69)75-46-48-78-82(56-80(76-45-47-77(81)83(75)84(76)78)70-44-42-62-30-14-16-32-64(62)50-70)86(73-39-19-35-67(53-73)59-25-9-3-10-26-59)74-40-20-36-68(54-74)60-27-11-4-12-28-60;1-41-25-42(2)30-55(29-41)69(56-31-43(3)26-44(4)32-56)65-39-63(53-19-17-49-13-9-11-15-51(49)37-53)59-22-24-62-66(70(57-33-45(5)27-46(6)34-57)58-35-47(7)28-48(8)36-58)40-64(60-21-23-61(65)67(59)68(60)62)54-20-18-50-14-10-12-16-52(50)38-54;1-67(2,3)51-29-33-55(34-30-51)69(53-21-9-7-10-22-53)63-43-61(49-27-25-45-17-13-15-19-47(45)41-49)57-38-40-60-64(70(54-23-11-8-12-24-54)56-35-31-52(32-36-56)68(4,5)6)44-62(58-37-39-59(63)65(57)66(58)60)50-28-26-46-18-14-16-20-48(46)42-50/h1-56H;9-40H,1-8H3;7-44H,1-6H3
InChIKeyRIWIHZDHKMGNPH-UHFFFAOYSA-N
MW2895.81 g/mol
LogP63.22
Rot. Bonds28

About 1-N,6-N-bis(4-tert-butylphenyl)-3,8-dinaphthalen-2-yl-1-N,6-N-diphenylpyrene-1,6-diamine;3,8-dinaphthalen-2-yl-1-N,1-N,6-N,6-N-tetrakis(3-phenylphenyl)pyrene-1,6-diamine;1-N,1-N,6-N,6-N-tetrakis(3,5-dimethylphenyl)-3,8-dinaphthalen-2-ylpyrene-1,6-diamine

1-N,6-N-bis(4-tert-butylphenyl)-3,8-dinaphthalen-2-yl-1-N,6-N-diphenylpyrene-1,6-diamine;3,8-dinaphthalen-2-yl-1-N,1-N,6-N,6-N-tetrakis(3-phenylphenyl)pyrene-1,6-diamine;1-N,1-N,6-N,6-N-tetrakis(3,5-dimethylphenyl)-3,8-dinaphthalen-2-ylpyrene-1,6-diamine (PubChem CID 160638622) has the molecular formula C220H168N6 and a molecular weight of 2895.81 g/mol. Its IUPAC name is 1-N,6-N-bis(4-tert-butylphenyl)-3,8-dinaphthalen-2-yl-1-N,6-N-diphenylpyrene-1,6-diamine;3,8-dinaphthalen-2-yl-1-N,1-N,6-N,6-N-tetrakis(3-phenylphenyl)pyrene-1,6-diamine;1-N,1-N,6-N,6-N-tetrakis(3,5-dimethylphenyl)-3,8-dinaphthalen-2-ylpyrene-1,6-diamine.

Molecular Properties

Compound Name1-N,6-N-bis(4-tert-butylphenyl)-3,8-dinaphthalen-2-yl-1-N,6-N-diphenylpyrene-1,6-diamine;3,8-dinaphthalen-2-yl-1-N,1-N,6-N,6-N-tetrakis(3-phenylphenyl)pyrene-1,6-diamine;1-N,1-N,6-N,6-N-tetrakis(3,5-dimethylphenyl)-3,8-dinaphthalen-2-ylpyrene-1,6-diamine
PubChem CID160638622
Molecular FormulaC220H168N6
Molecular Weight2895.81 g/mol
Exact Mass2893.33
IUPAC Name1-N,6-N-bis(4-tert-butylphenyl)-3,8-dinaphthalen-2-yl-1-N,6-N-diphenylpyrene-1,6-diamine;3,8-dinaphthalen-2-yl-1-N,1-N,6-N,6-N-tetrakis(3-phenylphenyl)pyrene-1,6-diamine;1-N,1-N,6-N,6-N-tetrakis(3,5-dimethylphenyl)-3,8-dinaphthalen-2-ylpyrene-1,6-diamine
SMILESCC(C)(C)c1ccc(N(c2ccccc2)c2cc(-c3ccc4ccccc4c3)c3ccc4c(N(c5ccccc5)c5ccc(C(C)(C)C)cc5)cc(-c5ccc6ccccc6c5)c5ccc2c3c54)cc1.Cc1cc(C)cc(N(c2cc(C)cc(C)c2)c2cc(-c3ccc4ccccc4c3)c3ccc4c(N(c5cc(C)cc(C)c5)c5cc(C)cc(C)c5)cc(-c5ccc6ccccc6c5)c5ccc2c3c54)c1.c1ccc(-c2cccc(N(c3cccc(-c4ccccc4)c3)c3cc(-c4ccc5ccccc5c4)c4ccc5c(N(c6cccc(-c7ccccc7)c6)c6cccc(-c7ccccc7)c6)cc(-c6ccc7ccccc7c6)c6ccc3c4c65)c2)cc1
InChIInChI=1S/C84H56N2.2C68H56N2/c1-5-21-57(22-6-1)65-33-17-37-71(51-65)85(72-38-18-34-66(52-72)58-23-7-2-8-24-58)81-55-79(69-43-41-61-29-13-15-31-63(61)49-69)75-46-48-78-82(56-80(76-45-47-77(81)83(75)84(76)78)70-44-42-62-30-14-16-32-64(62)50-70)86(73-39-19-35-67(53-73)59-25-9-3-10-26-59)74-40-20-36-68(54-74)60-27-11-4-12-28-60;1-41-25-42(2)30-55(29-41)69(56-31-43(3)26-44(4)32-56)65-39-63(53-19-17-49-13-9-11-15-51(49)37-53)59-22-24-62-66(70(57-33-45(5)27-46(6)34-57)58-35-47(7)28-48(8)36-58)40-64(60-21-23-61(65)67(59)68(60)62)54-20-18-50-14-10-12-16-52(50)38-54;1-67(2,3)51-29-33-55(34-30-51)69(53-21-9-7-10-22-53)63-43-61(49-27-25-45-17-13-15-19-47(45)41-49)57-38-40-60-64(70(54-23-11-8-12-24-54)56-35-31-52(32-36-56)68(4,5)6)44-62(58-37-39-59(63)65(57)66(58)60)50-28-26-46-18-14-16-20-48(46)42-50/h1-56H;9-40H,1-8H3;7-44H,1-6H3
InChIKeyRIWIHZDHKMGNPH-UHFFFAOYSA-N
XLogP63.22
TPSA19.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms226
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002895.81
LogP ≤ 563.22
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,6-N-bis(4-tert-butylphenyl)-3,8-dinaphthalen-2-yl-1-N,6-N-diphenylpyrene-1,6-diamine;3,8-dinaphthalen-2-yl-1-N,1-N,6-N,6-N-tetrakis(3-phenylphenyl)pyrene-1,6-diamine;1-N,1-N,6-N,6-N-tetrakis(3,5-dimethylphenyl)-3,8-dinaphthalen-2-ylpyrene-1,6-diamine with MolForge

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Related Compounds

1-N,6-N-dinaphthalen-2-yl-1-N,6-N,3,8-tetraphenylpyrene-1,6-diamine
CID 58323098
16-(4-tert-butylphenyl)-N-naphthalen-1-yl-N-phenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine
CID 166032492
1-N,6-N-bis(4-tert-butylphenyl)-3,8-bis(6-methoxynaphthalen-2-yl)-1-N,6-N-bis(4-methylphenyl)pyrene-1,6-diamine
CID 59308958
1-N,6-N-bis(4-methylphenyl)-1-N,6-N,3,8-tetraphenylpyrene-1,6-diamine
CID 58323056
N-(3-naphthalen-2-ylphenyl)-N-(4-phenylphenyl)chrysen-6-amine
CID 170135464
1-N,6-N-bis[3,5-bis(4-methylphenyl)phenyl]-1-N,6-N-bis(4-tert-butylphenyl)pyrene-1,6-diamine
CID 58322518
N-(4-tert-butylphenyl)-2,3-dinaphthalen-2-yl-N-phenylaniline
CID 177097061
16-(4-tert-butylphenyl)-N-(4-methylphenyl)-N-phenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine
CID 166032395
1-N,6-N-bis[3-(3,5-ditert-butylphenyl)phenyl]-1-N,6-N-bis[4-(3,5-ditert-butylphenyl)phenyl]pyrene-1,6-diamine
CID 162778340
6-N,12-N-bis(3-methylphenyl)-6-N,12-N-diphenylchrysene-6,12-diamine;6-N,12-N-bis(4-methylphenyl)-6-N,12-N-diphenylchrysene-6,12-diamine;6-N,12-N-dinaphthalen-2-yl-6-N,12-N-diphenylchrysene-6,12-diamine;6-N,12-N-diphenyl-6-N,12-N-bis(3-phenylphenyl)chrysene-6,12-diamine;6-N,6-N,12-N,12-N-tetraphenylchrysene-6,12-diamine
CID 158234025
9-N,10-N-bis(4-naphthalen-2-ylphenyl)-9-N,10-N-bis(4-phenylphenyl)anthracene-9,10-diamine;9-N,9-N,10-N,10-N-tetrakis(3,5-dimethylphenyl)anthracene-9,10-diamine;9-N,9-N,10-N,10-N-tetrakis[4-(4-phenylphenyl)phenyl]anthracene-9,10-diamine
CID 157415217
N-(4-naphthalen-2-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaen-19-amine
CID 167411842

Frequently Asked Questions

What is the IUPAC name of 1-N,6-N-bis(4-tert-butylphenyl)-3,8-dinaphthalen-2-yl-1-N,6-N-diphenylpyrene-1,6-diamine;3,8-dinaphthalen-2-yl-1-N,1-N,6-N,6-N-tetrakis(3-phenylphenyl)pyrene-1,6-diamine;1-N,1-N,6-N,6-N-tetrakis(3,5-dimethylphenyl)-3,8-dinaphthalen-2-ylpyrene-1,6-diamine?
The IUPAC name of 1-N,6-N-bis(4-tert-butylphenyl)-3,8-dinaphthalen-2-yl-1-N,6-N-diphenylpyrene-1,6-diamine;3,8-dinaphthalen-2-yl-1-N,1-N,6-N,6-N-tetrakis(3-phenylphenyl)pyrene-1,6-diamine;1-N,1-N,6-N,6-N-tetrakis(3,5-dimethylphenyl)-3,8-dinaphthalen-2-ylpyrene-1,6-diamine (CID 160638622) is 1-N,6-N-bis(4-tert-butylphenyl)-3,8-dinaphthalen-2-yl-1-N,6-N-diphenylpyrene-1,6-diamine;3,8-dinaphthalen-2-yl-1-N,1-N,6-N,6-N-tetrakis(3-phenylphenyl)pyrene-1,6-diamine;1-N,1-N,6-N,6-N-tetrakis(3,5-dimethylphenyl)-3,8-dinaphthalen-2-ylpyrene-1,6-diamine.
What is the SMILES notation for 1-N,6-N-bis(4-tert-butylphenyl)-3,8-dinaphthalen-2-yl-1-N,6-N-diphenylpyrene-1,6-diamine;3,8-dinaphthalen-2-yl-1-N,1-N,6-N,6-N-tetrakis(3-phenylphenyl)pyrene-1,6-diamine;1-N,1-N,6-N,6-N-tetrakis(3,5-dimethylphenyl)-3,8-dinaphthalen-2-ylpyrene-1,6-diamine?
The canonical SMILES for 1-N,6-N-bis(4-tert-butylphenyl)-3,8-dinaphthalen-2-yl-1-N,6-N-diphenylpyrene-1,6-diamine;3,8-dinaphthalen-2-yl-1-N,1-N,6-N,6-N-tetrakis(3-phenylphenyl)pyrene-1,6-diamine;1-N,1-N,6-N,6-N-tetrakis(3,5-dimethylphenyl)-3,8-dinaphthalen-2-ylpyrene-1,6-diamine is CC(C)(C)c1ccc(N(c2ccccc2)c2cc(-c3ccc4ccccc4c3)c3ccc4c(N(c5ccccc5)c5ccc(C(C)(C)C)cc5)cc(-c5ccc6ccccc6c5)c5ccc2c3c54)cc1.Cc1cc(C)cc(N(c2cc(C)cc(C)c2)c2cc(-c3ccc4ccccc4c3)c3ccc4c(N(c5cc(C)cc(C)c5)c5cc(C)cc(C)c5)cc(-c5ccc6ccccc6c5)c5ccc2c3c54)c1.c1ccc(-c2cccc(N(c3cccc(-c4ccccc4)c3)c3cc(-c4ccc5ccccc5c4)c4ccc5c(N(c6cccc(-c7ccccc7)c6)c6cccc(-c7ccccc7)c6)cc(-c6ccc7ccccc7c6)c6ccc3c4c65)c2)cc1.
What is the InChIKey of 1-N,6-N-bis(4-tert-butylphenyl)-3,8-dinaphthalen-2-yl-1-N,6-N-diphenylpyrene-1,6-diamine;3,8-dinaphthalen-2-yl-1-N,1-N,6-N,6-N-tetrakis(3-phenylphenyl)pyrene-1,6-diamine;1-N,1-N,6-N,6-N-tetrakis(3,5-dimethylphenyl)-3,8-dinaphthalen-2-ylpyrene-1,6-diamine?
The InChIKey is RIWIHZDHKMGNPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H56N2.2C68H56N2/c1-5-21-57(22-6-1)65-33-17-37-71(51-65)85(72-38-18-34-66(52-72)58-23-7-2-8-24-58)81-55-79(69-43-41-61-29-13-15-31-63(61)49-69)75-46-48-78-82(56-80(76-45-47-77(81)83(75)84(76)78)70-44-42-62-30-14-16-32-64(62)50-70)86(73-39-19-35-67(53-73)59-25-9-3-10-26-59)74-40-20-36-68(54-74)60-27-11-4-12-28-60;1-41-25-42(2)30-55(29-41)69(56-31-43(3)26-44(4)32-56)65-39-63(53-19-17-49-13-9-11-15-51(49)37-53)59-22-24-62-66(70(57-33-45(5)27-46(6)34-57)58-35-47(7)28-48(8)36-58)40-64(60-21-23-61(65)67(59)68(60)62)54-20-18-50-14-10-12-16-52(50)38-54;1-67(2,3)51-29-33-55(34-30-51)69(53-21-9-7-10-22-53)63-43-61(49-27-25-45-17-13-15-19-47(45)41-49)57-38-40-60-64(70(54-23-11-8-12-24-54)56-35-31-52(32-36-56)68(4,5)6)44-62(58-37-39-59(63)65(57)66(58)60)50-28-26-46-18-14-16-20-48(46)42-50/h1-56H;9-40H,1-8H3;7-44H,1-6H3.
What are the key properties of 1-N,6-N-bis(4-tert-butylphenyl)-3,8-dinaphthalen-2-yl-1-N,6-N-diphenylpyrene-1,6-diamine;3,8-dinaphthalen-2-yl-1-N,1-N,6-N,6-N-tetrakis(3-phenylphenyl)pyrene-1,6-diamine;1-N,1-N,6-N,6-N-tetrakis(3,5-dimethylphenyl)-3,8-dinaphthalen-2-ylpyrene-1,6-diamine?
1-N,6-N-bis(4-tert-butylphenyl)-3,8-dinaphthalen-2-yl-1-N,6-N-diphenylpyrene-1,6-diamine;3,8-dinaphthalen-2-yl-1-N,1-N,6-N,6-N-tetrakis(3-phenylphenyl)pyrene-1,6-diamine;1-N,1-N,6-N,6-N-tetrakis(3,5-dimethylphenyl)-3,8-dinaphthalen-2-ylpyrene-1,6-diamine has a molecular weight of 2895.81 g/mol, XLogP of 63.22, 28 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,6-N-bis(4-tert-butylphenyl)-3,8-dinaphthalen-2-yl-1-N,6-N-diphenylpyrene-1,6-diamine;3,8-dinaphthalen-2-yl-1-N,1-N,6-N,6-N-tetrakis(3-phenylphenyl)pyrene-1,6-diamine;1-N,1-N,6-N,6-N-tetrakis(3,5-dimethylphenyl)-3,8-dinaphthalen-2-ylpyrene-1,6-diamine is sourced from PubChem (CID 160638622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).