7-tert-butyl-1-N,3-N-bis(2,5-dimethylphenyl)-1-N,3-N-bis(2-methyl-5-phenylphenyl)pyrene-1,3-diamine;7-tert-butyl-1-N,3-N-bis(2-methylphenyl)-1-N,3-N-diphenylpyrene-1,3-diamine;7-tert-butyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-diphenylpyrene-1,3-diamine;7-tert-butyl-1-N,1-N,3-N,3-N-tetrakis(2-methyl-5-phenylphenyl)pyrene-1,3-diamine

C236H196N8O2 — CID 160798873

IUPAC7-tert-butyl-1-N,3-N-bis(2,5-dimethylphenyl)-1-N,3-N-bis(2-methyl-5-phenylphenyl)pyrene-1,3-diamine;7-tert-butyl-1-N,3-N-bis(2-methylphenyl)-1-N,3-N-diphenylpyrene-1,3-diamine;7-tert-butyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-diphenylpyrene-1,3-diamine;7-tert-butyl-1-N,1-N,3-N,3-N-tetrakis(2-methyl-5-phenylphenyl)pyrene-1,3-diamine
SMILESCC(C)(C)c1cc2ccc3c(N(c4ccccc4)c4cccc5c4oc4ccccc45)cc(N(c4ccccc4)c4cccc5c4oc4ccccc45)c4ccc(c1)c2c34.Cc1ccc(-c2ccccc2)cc1N(c1cc(-c2ccccc2)ccc1C)c1cc(N(c2cc(-c3ccccc3)ccc2C)c2cc(-c3ccccc3)ccc2C)c2ccc3cc(C(C)(C)C)cc4ccc1c2c43.Cc1ccc(C)c(N(c2cc(-c3ccccc3)ccc2C)c2cc(N(c3cc(C)ccc3C)c3cc(-c4ccccc4)ccc3C)c3ccc4cc(C(C)(C)C)cc5ccc2c3c54)c1.Cc1ccccc1N(c1ccccc1)c1cc(N(c2ccccc2)c2ccccc2C)c2ccc3cc(C(C)(C)C)cc4ccc1c2c43
InChIInChI=1S/C72H60N2.C62H56N2.C56H40N2O2.C46H40N2/c1-47-28-32-55(51-20-12-8-13-21-51)42-64(47)73(65-43-56(33-29-48(65)2)52-22-14-9-15-23-52)68-46-69(63-39-37-60-41-61(72(5,6)7)40-59-36-38-62(68)71(63)70(59)60)74(66-44-57(34-30-49(66)3)53-24-16-10-17-25-53)67-45-58(35-31-50(67)4)54-26-18-11-19-27-54;1-39-20-22-41(3)54(32-39)63(56-36-47(26-24-43(56)5)45-16-12-10-13-17-45)58-38-59(53-31-29-50-35-51(62(7,8)9)34-49-28-30-52(58)61(53)60(49)50)64(55-33-40(2)21-23-42(55)4)57-37-48(27-25-44(57)6)46-18-14-11-15-19-46;1-56(2,3)37-32-35-28-30-44-48(57(38-16-6-4-7-17-38)46-24-14-22-42-40-20-10-12-26-50(40)59-54(42)46)34-49(45-31-29-36(33-37)52(35)53(44)45)58(39-18-8-5-9-19-39)47-25-15-23-43-41-21-11-13-27-51(41)60-55(43)47;1-31-16-12-14-22-40(31)47(36-18-8-6-9-19-36)42-30-43(48(37-20-10-7-11-21-37)41-23-15-13-17-32(41)2)39-27-25-34-29-35(46(3,4)5)28-33-24-26-38(42)45(39)44(33)34/h8-46H,1-7H3;10-38H,1-9H3;4-34H,1-3H3;6-30H,1-5H3
InChIKeySCUKNDQGNRCLIX-UHFFFAOYSA-N
MW3176.22 g/mol
LogP68.79
Rot. Bonds30

About 7-tert-butyl-1-N,3-N-bis(2,5-dimethylphenyl)-1-N,3-N-bis(2-methyl-5-phenylphenyl)pyrene-1,3-diamine;7-tert-butyl-1-N,3-N-bis(2-methylphenyl)-1-N,3-N-diphenylpyrene-1,3-diamine;7-tert-butyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-diphenylpyrene-1,3-diamine;7-tert-butyl-1-N,1-N,3-N,3-N-tetrakis(2-methyl-5-phenylphenyl)pyrene-1,3-diamine

7-tert-butyl-1-N,3-N-bis(2,5-dimethylphenyl)-1-N,3-N-bis(2-methyl-5-phenylphenyl)pyrene-1,3-diamine;7-tert-butyl-1-N,3-N-bis(2-methylphenyl)-1-N,3-N-diphenylpyrene-1,3-diamine;7-tert-butyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-diphenylpyrene-1,3-diamine;7-tert-butyl-1-N,1-N,3-N,3-N-tetrakis(2-methyl-5-phenylphenyl)pyrene-1,3-diamine (PubChem CID 160798873) has the molecular formula C236H196N8O2 and a molecular weight of 3176.22 g/mol. Its IUPAC name is 7-tert-butyl-1-N,3-N-bis(2,5-dimethylphenyl)-1-N,3-N-bis(2-methyl-5-phenylphenyl)pyrene-1,3-diamine;7-tert-butyl-1-N,3-N-bis(2-methylphenyl)-1-N,3-N-diphenylpyrene-1,3-diamine;7-tert-butyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-diphenylpyrene-1,3-diamine;7-tert-butyl-1-N,1-N,3-N,3-N-tetrakis(2-methyl-5-phenylphenyl)pyrene-1,3-diamine.

Molecular Properties

Compound Name7-tert-butyl-1-N,3-N-bis(2,5-dimethylphenyl)-1-N,3-N-bis(2-methyl-5-phenylphenyl)pyrene-1,3-diamine;7-tert-butyl-1-N,3-N-bis(2-methylphenyl)-1-N,3-N-diphenylpyrene-1,3-diamine;7-tert-butyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-diphenylpyrene-1,3-diamine;7-tert-butyl-1-N,1-N,3-N,3-N-tetrakis(2-methyl-5-phenylphenyl)pyrene-1,3-diamine
PubChem CID160798873
Molecular FormulaC236H196N8O2
Molecular Weight3176.22 g/mol
Exact Mass3173.55
IUPAC Name7-tert-butyl-1-N,3-N-bis(2,5-dimethylphenyl)-1-N,3-N-bis(2-methyl-5-phenylphenyl)pyrene-1,3-diamine;7-tert-butyl-1-N,3-N-bis(2-methylphenyl)-1-N,3-N-diphenylpyrene-1,3-diamine;7-tert-butyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-diphenylpyrene-1,3-diamine;7-tert-butyl-1-N,1-N,3-N,3-N-tetrakis(2-methyl-5-phenylphenyl)pyrene-1,3-diamine
SMILESCC(C)(C)c1cc2ccc3c(N(c4ccccc4)c4cccc5c4oc4ccccc45)cc(N(c4ccccc4)c4cccc5c4oc4ccccc45)c4ccc(c1)c2c34.Cc1ccc(-c2ccccc2)cc1N(c1cc(-c2ccccc2)ccc1C)c1cc(N(c2cc(-c3ccccc3)ccc2C)c2cc(-c3ccccc3)ccc2C)c2ccc3cc(C(C)(C)C)cc4ccc1c2c43.Cc1ccc(C)c(N(c2cc(-c3ccccc3)ccc2C)c2cc(N(c3cc(C)ccc3C)c3cc(-c4ccccc4)ccc3C)c3ccc4cc(C(C)(C)C)cc5ccc2c3c54)c1.Cc1ccccc1N(c1ccccc1)c1cc(N(c2ccccc2)c2ccccc2C)c2ccc3cc(C(C)(C)C)cc4ccc1c2c43
InChIInChI=1S/C72H60N2.C62H56N2.C56H40N2O2.C46H40N2/c1-47-28-32-55(51-20-12-8-13-21-51)42-64(47)73(65-43-56(33-29-48(65)2)52-22-14-9-15-23-52)68-46-69(63-39-37-60-41-61(72(5,6)7)40-59-36-38-62(68)71(63)70(59)60)74(66-44-57(34-30-49(66)3)53-24-16-10-17-25-53)67-45-58(35-31-50(67)4)54-26-18-11-19-27-54;1-39-20-22-41(3)54(32-39)63(56-36-47(26-24-43(56)5)45-16-12-10-13-17-45)58-38-59(53-31-29-50-35-51(62(7,8)9)34-49-28-30-52(58)61(53)60(49)50)64(55-33-40(2)21-23-42(55)4)57-37-48(27-25-44(57)6)46-18-14-11-15-19-46;1-56(2,3)37-32-35-28-30-44-48(57(38-16-6-4-7-17-38)46-24-14-22-42-40-20-10-12-26-50(40)59-54(42)46)34-49(45-31-29-36(33-37)52(35)53(44)45)58(39-18-8-5-9-19-39)47-25-15-23-43-41-21-11-13-27-51(41)60-55(43)47;1-31-16-12-14-22-40(31)47(36-18-8-6-9-19-36)42-30-43(48(37-20-10-7-11-21-37)41-23-15-13-17-32(41)2)39-27-25-34-29-35(46(3,4)5)28-33-24-26-38(42)45(39)44(33)34/h8-46H,1-7H3;10-38H,1-9H3;4-34H,1-3H3;6-30H,1-5H3
InChIKeySCUKNDQGNRCLIX-UHFFFAOYSA-N
XLogP68.79
TPSA52.20 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds30
Heavy Atoms246
Complexity

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003176.22
LogP ≤ 568.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 7-tert-butyl-1-N,3-N-bis(2,5-dimethylphenyl)-1-N,3-N-bis(2-methyl-5-phenylphenyl)pyrene-1,3-diamine;7-tert-butyl-1-N,3-N-bis(2-methylphenyl)-1-N,3-N-diphenylpyrene-1,3-diamine;7-tert-butyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-diphenylpyrene-1,3-diamine;7-tert-butyl-1-N,1-N,3-N,3-N-tetrakis(2-methyl-5-phenylphenyl)pyrene-1,3-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-1-N,3-N-bis(2,5-dimethylphenyl)-1-N,3-N-bis(2-methyl-5-phenylphenyl)pyrene-1,3-diamine;7-tert-butyl-1-N,3-N-bis(2-methylphenyl)-1-N,3-N-diphenylpyrene-1,3-diamine;7-tert-butyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-diphenylpyrene-1,3-diamine;7-tert-butyl-1-N,1-N,3-N,3-N-tetrakis(2-methyl-5-phenylphenyl)pyrene-1,3-diamine?
The IUPAC name of 7-tert-butyl-1-N,3-N-bis(2,5-dimethylphenyl)-1-N,3-N-bis(2-methyl-5-phenylphenyl)pyrene-1,3-diamine;7-tert-butyl-1-N,3-N-bis(2-methylphenyl)-1-N,3-N-diphenylpyrene-1,3-diamine;7-tert-butyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-diphenylpyrene-1,3-diamine;7-tert-butyl-1-N,1-N,3-N,3-N-tetrakis(2-methyl-5-phenylphenyl)pyrene-1,3-diamine (CID 160798873) is 7-tert-butyl-1-N,3-N-bis(2,5-dimethylphenyl)-1-N,3-N-bis(2-methyl-5-phenylphenyl)pyrene-1,3-diamine;7-tert-butyl-1-N,3-N-bis(2-methylphenyl)-1-N,3-N-diphenylpyrene-1,3-diamine;7-tert-butyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-diphenylpyrene-1,3-diamine;7-tert-butyl-1-N,1-N,3-N,3-N-tetrakis(2-methyl-5-phenylphenyl)pyrene-1,3-diamine.
What is the SMILES notation for 7-tert-butyl-1-N,3-N-bis(2,5-dimethylphenyl)-1-N,3-N-bis(2-methyl-5-phenylphenyl)pyrene-1,3-diamine;7-tert-butyl-1-N,3-N-bis(2-methylphenyl)-1-N,3-N-diphenylpyrene-1,3-diamine;7-tert-butyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-diphenylpyrene-1,3-diamine;7-tert-butyl-1-N,1-N,3-N,3-N-tetrakis(2-methyl-5-phenylphenyl)pyrene-1,3-diamine?
The canonical SMILES for 7-tert-butyl-1-N,3-N-bis(2,5-dimethylphenyl)-1-N,3-N-bis(2-methyl-5-phenylphenyl)pyrene-1,3-diamine;7-tert-butyl-1-N,3-N-bis(2-methylphenyl)-1-N,3-N-diphenylpyrene-1,3-diamine;7-tert-butyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-diphenylpyrene-1,3-diamine;7-tert-butyl-1-N,1-N,3-N,3-N-tetrakis(2-methyl-5-phenylphenyl)pyrene-1,3-diamine is CC(C)(C)c1cc2ccc3c(N(c4ccccc4)c4cccc5c4oc4ccccc45)cc(N(c4ccccc4)c4cccc5c4oc4ccccc45)c4ccc(c1)c2c34.Cc1ccc(-c2ccccc2)cc1N(c1cc(-c2ccccc2)ccc1C)c1cc(N(c2cc(-c3ccccc3)ccc2C)c2cc(-c3ccccc3)ccc2C)c2ccc3cc(C(C)(C)C)cc4ccc1c2c43.Cc1ccc(C)c(N(c2cc(-c3ccccc3)ccc2C)c2cc(N(c3cc(C)ccc3C)c3cc(-c4ccccc4)ccc3C)c3ccc4cc(C(C)(C)C)cc5ccc2c3c54)c1.Cc1ccccc1N(c1ccccc1)c1cc(N(c2ccccc2)c2ccccc2C)c2ccc3cc(C(C)(C)C)cc4ccc1c2c43.
What is the InChIKey of 7-tert-butyl-1-N,3-N-bis(2,5-dimethylphenyl)-1-N,3-N-bis(2-methyl-5-phenylphenyl)pyrene-1,3-diamine;7-tert-butyl-1-N,3-N-bis(2-methylphenyl)-1-N,3-N-diphenylpyrene-1,3-diamine;7-tert-butyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-diphenylpyrene-1,3-diamine;7-tert-butyl-1-N,1-N,3-N,3-N-tetrakis(2-methyl-5-phenylphenyl)pyrene-1,3-diamine?
The InChIKey is SCUKNDQGNRCLIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H60N2.C62H56N2.C56H40N2O2.C46H40N2/c1-47-28-32-55(51-20-12-8-13-21-51)42-64(47)73(65-43-56(33-29-48(65)2)52-22-14-9-15-23-52)68-46-69(63-39-37-60-41-61(72(5,6)7)40-59-36-38-62(68)71(63)70(59)60)74(66-44-57(34-30-49(66)3)53-24-16-10-17-25-53)67-45-58(35-31-50(67)4)54-26-18-11-19-27-54;1-39-20-22-41(3)54(32-39)63(56-36-47(26-24-43(56)5)45-16-12-10-13-17-45)58-38-59(53-31-29-50-35-51(62(7,8)9)34-49-28-30-52(58)61(53)60(49)50)64(55-33-40(2)21-23-42(55)4)57-37-48(27-25-44(57)6)46-18-14-11-15-19-46;1-56(2,3)37-32-35-28-30-44-48(57(38-16-6-4-7-17-38)46-24-14-22-42-40-20-10-12-26-50(40)59-54(42)46)34-49(45-31-29-36(33-37)52(35)53(44)45)58(39-18-8-5-9-19-39)47-25-15-23-43-41-21-11-13-27-51(41)60-55(43)47;1-31-16-12-14-22-40(31)47(36-18-8-6-9-19-36)42-30-43(48(37-20-10-7-11-21-37)41-23-15-13-17-32(41)2)39-27-25-34-29-35(46(3,4)5)28-33-24-26-38(42)45(39)44(33)34/h8-46H,1-7H3;10-38H,1-9H3;4-34H,1-3H3;6-30H,1-5H3.
What are the key properties of 7-tert-butyl-1-N,3-N-bis(2,5-dimethylphenyl)-1-N,3-N-bis(2-methyl-5-phenylphenyl)pyrene-1,3-diamine;7-tert-butyl-1-N,3-N-bis(2-methylphenyl)-1-N,3-N-diphenylpyrene-1,3-diamine;7-tert-butyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-diphenylpyrene-1,3-diamine;7-tert-butyl-1-N,1-N,3-N,3-N-tetrakis(2-methyl-5-phenylphenyl)pyrene-1,3-diamine?
7-tert-butyl-1-N,3-N-bis(2,5-dimethylphenyl)-1-N,3-N-bis(2-methyl-5-phenylphenyl)pyrene-1,3-diamine;7-tert-butyl-1-N,3-N-bis(2-methylphenyl)-1-N,3-N-diphenylpyrene-1,3-diamine;7-tert-butyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-diphenylpyrene-1,3-diamine;7-tert-butyl-1-N,1-N,3-N,3-N-tetrakis(2-methyl-5-phenylphenyl)pyrene-1,3-diamine has a molecular weight of 3176.22 g/mol, XLogP of 68.79, 30 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-1-N,3-N-bis(2,5-dimethylphenyl)-1-N,3-N-bis(2-methyl-5-phenylphenyl)pyrene-1,3-diamine;7-tert-butyl-1-N,3-N-bis(2-methylphenyl)-1-N,3-N-diphenylpyrene-1,3-diamine;7-tert-butyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-diphenylpyrene-1,3-diamine;7-tert-butyl-1-N,1-N,3-N,3-N-tetrakis(2-methyl-5-phenylphenyl)pyrene-1,3-diamine is sourced from PubChem (CID 160798873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).