1-N,4-N-bis[4-[bis[4-(diethylamino)-2-methylphenyl]methyl]phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine;deuterium monohydride;1-N,4-N-diphenylbenzene-1,4-diamine;4-(N-[4-(N-(4-formylphenyl)anilino)phenyl]anilino)benzaldehyde;methane;4-methylbenzaldehyde

C136H146N10O3 — CID 158892335

IUPAC1-N,4-N-bis[4-[bis[4-(diethylamino)-2-methylphenyl]methyl]phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine;deuterium monohydride;1-N,4-N-diphenylbenzene-1,4-diamine;4-(N-[4-(N-(4-formylphenyl)anilino)phenyl]anilino)benzaldehyde;methane;4-methylbenzaldehyde
SMILESC.C.CCN(CC)c1ccc(C(c2ccc(N(c3ccccc3)c3ccc(N(c4ccccc4)c4ccc(C(c5ccc(N(CC)CC)cc5C)c5ccc(N(CC)CC)cc5C)cc4)cc3)cc2)c2ccc(N(CC)CC)cc2C)c(C)c1.Cc1ccc(C=O)cc1.O=Cc1ccc(N(c2ccccc2)c2ccc(N(c3ccccc3)c3ccc(C=O)cc3)cc2)cc1.[H][2H].c1ccc(Nc2ccc(Nc3ccccc3)cc2)cc1
InChIInChI=1S/C76H88N6.C32H24N2O2.C18H16N2.C8H8O.2CH4.H2/c1-13-77(14-2)67-43-47-71(55(9)51-67)75(72-48-44-68(52-56(72)10)78(15-3)16-4)59-31-35-63(36-32-59)81(61-27-23-21-24-28-61)65-39-41-66(42-40-65)82(62-29-25-22-26-30-62)64-37-33-60(34-38-64)76(73-49-45-69(53-57(73)11)79(17-5)18-6)74-50-46-70(54-58(74)12)80(19-7)20-8;35-23-25-11-15-29(16-12-25)33(27-7-3-1-4-8-27)31-19-21-32(22-20-31)34(28-9-5-2-6-10-28)30-17-13-26(24-36)14-18-30;1-3-7-15(8-4-1)19-17-11-13-18(14-12-17)20-16-9-5-2-6-10-16;1-7-2-4-8(6-9)5-3-7;;;/h21-54,75-76H,13-20H2,1-12H3;1-24H;1-14,19-20H;2-6H,1H3;2*1H4;1H/i;;;;;;1+1
InChIKeyJEJWOZUQJMIEEQ-KTTJZPQESA-N
MW1969.74 g/mol
LogP36.36
Rot. Bonds37

About 1-N,4-N-bis[4-[bis[4-(diethylamino)-2-methylphenyl]methyl]phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine;deuterium monohydride;1-N,4-N-diphenylbenzene-1,4-diamine;4-(N-[4-(N-(4-formylphenyl)anilino)phenyl]anilino)benzaldehyde;methane;4-methylbenzaldehyde

1-N,4-N-bis[4-[bis[4-(diethylamino)-2-methylphenyl]methyl]phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine;deuterium monohydride;1-N,4-N-diphenylbenzene-1,4-diamine;4-(N-[4-(N-(4-formylphenyl)anilino)phenyl]anilino)benzaldehyde;methane;4-methylbenzaldehyde (PubChem CID 158892335) has the molecular formula C136H146N10O3 and a molecular weight of 1969.74 g/mol. Its IUPAC name is 1-N,4-N-bis[4-[bis[4-(diethylamino)-2-methylphenyl]methyl]phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine;deuterium monohydride;1-N,4-N-diphenylbenzene-1,4-diamine;4-(N-[4-(N-(4-formylphenyl)anilino)phenyl]anilino)benzaldehyde;methane;4-methylbenzaldehyde.

Molecular Properties

Compound Name1-N,4-N-bis[4-[bis[4-(diethylamino)-2-methylphenyl]methyl]phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine;deuterium monohydride;1-N,4-N-diphenylbenzene-1,4-diamine;4-(N-[4-(N-(4-formylphenyl)anilino)phenyl]anilino)benzaldehyde;methane;4-methylbenzaldehyde
PubChem CID158892335
Molecular FormulaC136H146N10O3
Molecular Weight1969.74 g/mol
Exact Mass1968.16
IUPAC Name1-N,4-N-bis[4-[bis[4-(diethylamino)-2-methylphenyl]methyl]phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine;deuterium monohydride;1-N,4-N-diphenylbenzene-1,4-diamine;4-(N-[4-(N-(4-formylphenyl)anilino)phenyl]anilino)benzaldehyde;methane;4-methylbenzaldehyde
SMILESC.C.CCN(CC)c1ccc(C(c2ccc(N(c3ccccc3)c3ccc(N(c4ccccc4)c4ccc(C(c5ccc(N(CC)CC)cc5C)c5ccc(N(CC)CC)cc5C)cc4)cc3)cc2)c2ccc(N(CC)CC)cc2C)c(C)c1.Cc1ccc(C=O)cc1.O=Cc1ccc(N(c2ccccc2)c2ccc(N(c3ccccc3)c3ccc(C=O)cc3)cc2)cc1.[H][2H].c1ccc(Nc2ccc(Nc3ccccc3)cc2)cc1
InChIInChI=1S/C76H88N6.C32H24N2O2.C18H16N2.C8H8O.2CH4.H2/c1-13-77(14-2)67-43-47-71(55(9)51-67)75(72-48-44-68(52-56(72)10)78(15-3)16-4)59-31-35-63(36-32-59)81(61-27-23-21-24-28-61)65-39-41-66(42-40-65)82(62-29-25-22-26-30-62)64-37-33-60(34-38-64)76(73-49-45-69(53-57(73)11)79(17-5)18-6)74-50-46-70(54-58(74)12)80(19-7)20-8;35-23-25-11-15-29(16-12-25)33(27-7-3-1-4-8-27)31-19-21-32(22-20-31)34(28-9-5-2-6-10-28)30-17-13-26(24-36)14-18-30;1-3-7-15(8-4-1)19-17-11-13-18(14-12-17)20-16-9-5-2-6-10-16;1-7-2-4-8(6-9)5-3-7;;;/h21-54,75-76H,13-20H2,1-12H3;1-24H;1-14,19-20H;2-6H,1H3;2*1H4;1H/i;;;;;;1+1
InChIKeyJEJWOZUQJMIEEQ-KTTJZPQESA-N
XLogP36.36
TPSA101.19 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds37
Heavy Atoms149
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001969.74
LogP ≤ 536.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis[4-[bis[4-(diethylamino)-2-methylphenyl]methyl]phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine;deuterium monohydride;1-N,4-N-diphenylbenzene-1,4-diamine;4-(N-[4-(N-(4-formylphenyl)anilino)phenyl]anilino)benzaldehyde;methane;4-methylbenzaldehyde?
The IUPAC name of 1-N,4-N-bis[4-[bis[4-(diethylamino)-2-methylphenyl]methyl]phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine;deuterium monohydride;1-N,4-N-diphenylbenzene-1,4-diamine;4-(N-[4-(N-(4-formylphenyl)anilino)phenyl]anilino)benzaldehyde;methane;4-methylbenzaldehyde (CID 158892335) is 1-N,4-N-bis[4-[bis[4-(diethylamino)-2-methylphenyl]methyl]phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine;deuterium monohydride;1-N,4-N-diphenylbenzene-1,4-diamine;4-(N-[4-(N-(4-formylphenyl)anilino)phenyl]anilino)benzaldehyde;methane;4-methylbenzaldehyde.
What is the SMILES notation for 1-N,4-N-bis[4-[bis[4-(diethylamino)-2-methylphenyl]methyl]phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine;deuterium monohydride;1-N,4-N-diphenylbenzene-1,4-diamine;4-(N-[4-(N-(4-formylphenyl)anilino)phenyl]anilino)benzaldehyde;methane;4-methylbenzaldehyde?
The canonical SMILES for 1-N,4-N-bis[4-[bis[4-(diethylamino)-2-methylphenyl]methyl]phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine;deuterium monohydride;1-N,4-N-diphenylbenzene-1,4-diamine;4-(N-[4-(N-(4-formylphenyl)anilino)phenyl]anilino)benzaldehyde;methane;4-methylbenzaldehyde is C.C.CCN(CC)c1ccc(C(c2ccc(N(c3ccccc3)c3ccc(N(c4ccccc4)c4ccc(C(c5ccc(N(CC)CC)cc5C)c5ccc(N(CC)CC)cc5C)cc4)cc3)cc2)c2ccc(N(CC)CC)cc2C)c(C)c1.Cc1ccc(C=O)cc1.O=Cc1ccc(N(c2ccccc2)c2ccc(N(c3ccccc3)c3ccc(C=O)cc3)cc2)cc1.[H][2H].c1ccc(Nc2ccc(Nc3ccccc3)cc2)cc1.
What is the InChIKey of 1-N,4-N-bis[4-[bis[4-(diethylamino)-2-methylphenyl]methyl]phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine;deuterium monohydride;1-N,4-N-diphenylbenzene-1,4-diamine;4-(N-[4-(N-(4-formylphenyl)anilino)phenyl]anilino)benzaldehyde;methane;4-methylbenzaldehyde?
The InChIKey is JEJWOZUQJMIEEQ-KTTJZPQESA-N. The full InChI is InChI=1S/C76H88N6.C32H24N2O2.C18H16N2.C8H8O.2CH4.H2/c1-13-77(14-2)67-43-47-71(55(9)51-67)75(72-48-44-68(52-56(72)10)78(15-3)16-4)59-31-35-63(36-32-59)81(61-27-23-21-24-28-61)65-39-41-66(42-40-65)82(62-29-25-22-26-30-62)64-37-33-60(34-38-64)76(73-49-45-69(53-57(73)11)79(17-5)18-6)74-50-46-70(54-58(74)12)80(19-7)20-8;35-23-25-11-15-29(16-12-25)33(27-7-3-1-4-8-27)31-19-21-32(22-20-31)34(28-9-5-2-6-10-28)30-17-13-26(24-36)14-18-30;1-3-7-15(8-4-1)19-17-11-13-18(14-12-17)20-16-9-5-2-6-10-16;1-7-2-4-8(6-9)5-3-7;;;/h21-54,75-76H,13-20H2,1-12H3;1-24H;1-14,19-20H;2-6H,1H3;2*1H4;1H/i;;;;;;1+1.
What are the key properties of 1-N,4-N-bis[4-[bis[4-(diethylamino)-2-methylphenyl]methyl]phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine;deuterium monohydride;1-N,4-N-diphenylbenzene-1,4-diamine;4-(N-[4-(N-(4-formylphenyl)anilino)phenyl]anilino)benzaldehyde;methane;4-methylbenzaldehyde?
1-N,4-N-bis[4-[bis[4-(diethylamino)-2-methylphenyl]methyl]phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine;deuterium monohydride;1-N,4-N-diphenylbenzene-1,4-diamine;4-(N-[4-(N-(4-formylphenyl)anilino)phenyl]anilino)benzaldehyde;methane;4-methylbenzaldehyde has a molecular weight of 1969.74 g/mol, XLogP of 36.36, 37 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis[4-[bis[4-(diethylamino)-2-methylphenyl]methyl]phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine;deuterium monohydride;1-N,4-N-diphenylbenzene-1,4-diamine;4-(N-[4-(N-(4-formylphenyl)anilino)phenyl]anilino)benzaldehyde;methane;4-methylbenzaldehyde is sourced from PubChem (CID 158892335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).