3-N,10-N-bis(2,6-dibutyl-4-methylphenyl)-3-N,10-N-bis[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]perylene-3,10-diamine

C80H82N2 — CID 23526250

IUPAC3-N,10-N-bis(2,6-dibutyl-4-methylphenyl)-3-N,10-N-bis[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]perylene-3,10-diamine
SMILESCCCCc1cc(C)cc(CCCC)c1N(c1ccc(/C=C/c2ccc(C)cc2)cc1)c1ccc2c3ccc(N(c4ccc(/C=C/c5ccc(C)cc5)cc4)c4c(CCCC)cc(C)cc4CCCC)c4cccc(c5cccc1c52)c43
InChIInChI=1S/C80H82N2/c1-9-13-19-63-51-57(7)52-64(20-14-10-2)79(63)81(67-43-39-61(40-44-67)37-35-59-31-27-55(5)28-32-59)75-49-47-71-72-48-50-76(74-26-18-24-70(78(72)74)69-23-17-25-73(75)77(69)71)82(80-65(21-15-11-3)53-58(8)54-66(80)22-16-12-4)68-45-41-62(42-46-68)38-36-60-33-29-56(6)30-34-60/h17-18,23-54H,9-16,19-22H2,1-8H3/b37-35+,38-36+
InChIKeyMAIMQXMXXOLUDO-ATXIYDNESA-N
MW1071.55 g/mol
LogP23.62
Rot. Bonds22

About 3-N,10-N-bis(2,6-dibutyl-4-methylphenyl)-3-N,10-N-bis[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]perylene-3,10-diamine

3-N,10-N-bis(2,6-dibutyl-4-methylphenyl)-3-N,10-N-bis[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]perylene-3,10-diamine (PubChem CID 23526250) has the molecular formula C80H82N2 and a molecular weight of 1071.55 g/mol. Its IUPAC name is 3-N,10-N-bis(2,6-dibutyl-4-methylphenyl)-3-N,10-N-bis[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]perylene-3,10-diamine.

Molecular Properties

Compound Name3-N,10-N-bis(2,6-dibutyl-4-methylphenyl)-3-N,10-N-bis[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]perylene-3,10-diamine
PubChem CID23526250
Molecular FormulaC80H82N2
Molecular Weight1071.55 g/mol
Exact Mass1070.65
IUPAC Name3-N,10-N-bis(2,6-dibutyl-4-methylphenyl)-3-N,10-N-bis[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]perylene-3,10-diamine
SMILESCCCCc1cc(C)cc(CCCC)c1N(c1ccc(/C=C/c2ccc(C)cc2)cc1)c1ccc2c3ccc(N(c4ccc(/C=C/c5ccc(C)cc5)cc4)c4c(CCCC)cc(C)cc4CCCC)c4cccc(c5cccc1c52)c43
InChIInChI=1S/C80H82N2/c1-9-13-19-63-51-57(7)52-64(20-14-10-2)79(63)81(67-43-39-61(40-44-67)37-35-59-31-27-55(5)28-32-59)75-49-47-71-72-48-50-76(74-26-18-24-70(78(72)74)69-23-17-25-73(75)77(69)71)82(80-65(21-15-11-3)53-58(8)54-66(80)22-16-12-4)68-45-41-62(42-46-68)38-36-60-33-29-56(6)30-34-60/h17-18,23-54H,9-16,19-22H2,1-8H3/b37-35+,38-36+
InChIKeyMAIMQXMXXOLUDO-ATXIYDNESA-N
XLogP23.62
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001071.55
LogP ≤ 523.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-N,4-N-bis(2,6-dibutyl-4-methylphenyl)-2,3-dimethyl-1-N,4-N-bis[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]naphthalene-1,4-diamine
CID 23526245
3-N,3-N,10-N-tris(4-methylphenyl)-10-N-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]perylene-3,10-diamine
CID 20789612
3-N,3-N,10-N,10-N-tetrakis(4-methylphenyl)perylene-3,10-diamine
CID 20710089
1-N,4-N-bis[4-[2-(4-methylphenyl)ethenyl]phenyl]-1-N,4-N-bis[4-(2-phenylethenyl)phenyl]naphthalene-1,4-diamine
CID 72522022
3,8-dibutyl-1-N,6-N-bis(4-methylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 59309262
N-(4-methylphenyl)-N-[4-(2-naphthalen-1-ylethenyl)phenyl]pyren-1-amine
CID 58817047
N-(4-methylphenyl)-N-[4-(2-phenylethenyl)phenyl]pyren-1-amine
CID 54213443
N-(4-methylphenyl)-N-[4-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]phenyl]fluoranthen-3-amine
CID 90896917
N-[4-[(E)-2-[4-(cyclohexylidenemethyl)phenyl]ethenyl]phenyl]-N-(4-methylphenyl)perylen-3-amine
CID 20733774
1-N,4-N-bis(4-methylphenyl)-1-N,4-N-bis[4-[(E)-2-(2-methylphenyl)ethenyl]phenyl]naphthalene-1,4-diamine
CID 67099589
9-N,22-N-bis(4-methylphenyl)-9-N,22-N-bis[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]heptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),2(28),3,5,7,9,11,13,15(27),16,18,20,22,24-tetradecaene-9,22-diamine;9-N,20-N-bis(4-methylphenyl)-9-N,20-N-bis[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]octacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(27),2(28),3,5,7,9,11,13,15,17,19,21,23,25-tetradecaene-9,20-diamine;9-N,9-N,20-N-tris(4-methylphenyl)-20-N-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]octacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(27),2(28),3,5,7,9,11,13,15,17,19,21,23,25-tetradecaene-9,20-diamine
CID 158909704
9-N,9-N,20-N-tris(4-methylphenyl)-20-N-[4-[(E)-2-phenylethenyl]phenyl]octacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(27),2(28),3,5,7,9,11,13,15,17,19,21,23,25-tetradecaene-9,20-diamine
CID 20733622

Frequently Asked Questions

What is the IUPAC name of 3-N,10-N-bis(2,6-dibutyl-4-methylphenyl)-3-N,10-N-bis[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]perylene-3,10-diamine?
The IUPAC name of 3-N,10-N-bis(2,6-dibutyl-4-methylphenyl)-3-N,10-N-bis[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]perylene-3,10-diamine (CID 23526250) is 3-N,10-N-bis(2,6-dibutyl-4-methylphenyl)-3-N,10-N-bis[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]perylene-3,10-diamine.
What is the SMILES notation for 3-N,10-N-bis(2,6-dibutyl-4-methylphenyl)-3-N,10-N-bis[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]perylene-3,10-diamine?
The canonical SMILES for 3-N,10-N-bis(2,6-dibutyl-4-methylphenyl)-3-N,10-N-bis[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]perylene-3,10-diamine is CCCCc1cc(C)cc(CCCC)c1N(c1ccc(/C=C/c2ccc(C)cc2)cc1)c1ccc2c3ccc(N(c4ccc(/C=C/c5ccc(C)cc5)cc4)c4c(CCCC)cc(C)cc4CCCC)c4cccc(c5cccc1c52)c43.
What is the InChIKey of 3-N,10-N-bis(2,6-dibutyl-4-methylphenyl)-3-N,10-N-bis[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]perylene-3,10-diamine?
The InChIKey is MAIMQXMXXOLUDO-ATXIYDNESA-N. The full InChI is InChI=1S/C80H82N2/c1-9-13-19-63-51-57(7)52-64(20-14-10-2)79(63)81(67-43-39-61(40-44-67)37-35-59-31-27-55(5)28-32-59)75-49-47-71-72-48-50-76(74-26-18-24-70(78(72)74)69-23-17-25-73(75)77(69)71)82(80-65(21-15-11-3)53-58(8)54-66(80)22-16-12-4)68-45-41-62(42-46-68)38-36-60-33-29-56(6)30-34-60/h17-18,23-54H,9-16,19-22H2,1-8H3/b37-35+,38-36+.
What are the key properties of 3-N,10-N-bis(2,6-dibutyl-4-methylphenyl)-3-N,10-N-bis[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]perylene-3,10-diamine?
3-N,10-N-bis(2,6-dibutyl-4-methylphenyl)-3-N,10-N-bis[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]perylene-3,10-diamine has a molecular weight of 1071.55 g/mol, XLogP of 23.62, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,10-N-bis(2,6-dibutyl-4-methylphenyl)-3-N,10-N-bis[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]perylene-3,10-diamine is sourced from PubChem (CID 23526250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).