3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-8-(1-methylcyclohexa-2,4-dien-1-yl)-1-N,6-N-diphenyl-1-N,6-N-bis(4-propan-2-ylphenyl)pyrene-1,6-diamine

C60H56N2 — CID 139493370

IUPAC3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-8-(1-methylcyclohexa-2,4-dien-1-yl)-1-N,6-N-diphenyl-1-N,6-N-bis(4-propan-2-ylphenyl)pyrene-1,6-diamine
SMILESC=C/C(=C\C=C/C)c1cc(N(c2ccccc2)c2ccc(C(C)C)cc2)c2ccc3c(C4(C)C=CC=CC4)cc(N(c4ccccc4)c4ccc(C(C)C)cc4)c4ccc1c2c43
InChIInChI=1S/C60H56N2/c1-8-10-20-43(9-2)54-39-56(61(46-21-14-11-15-22-46)48-29-25-44(26-30-48)41(3)4)52-36-34-51-55(60(7)37-18-13-19-38-60)40-57(53-35-33-50(54)58(52)59(51)53)62(47-23-16-12-17-24-47)49-31-27-45(28-32-49)42(5)6/h8-37,39-42H,2,38H2,1,3-7H3/b10-8-,43-20+
InChIKeyMOCSTOCZPJIGEX-RDSDEJNUSA-N
MW805.12 g/mol
LogP17.69
Rot. Bonds12

About 3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-8-(1-methylcyclohexa-2,4-dien-1-yl)-1-N,6-N-diphenyl-1-N,6-N-bis(4-propan-2-ylphenyl)pyrene-1,6-diamine

3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-8-(1-methylcyclohexa-2,4-dien-1-yl)-1-N,6-N-diphenyl-1-N,6-N-bis(4-propan-2-ylphenyl)pyrene-1,6-diamine (PubChem CID 139493370) has the molecular formula C60H56N2 and a molecular weight of 805.12 g/mol. Its IUPAC name is 3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-8-(1-methylcyclohexa-2,4-dien-1-yl)-1-N,6-N-diphenyl-1-N,6-N-bis(4-propan-2-ylphenyl)pyrene-1,6-diamine.

Molecular Properties

Compound Name3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-8-(1-methylcyclohexa-2,4-dien-1-yl)-1-N,6-N-diphenyl-1-N,6-N-bis(4-propan-2-ylphenyl)pyrene-1,6-diamine
PubChem CID139493370
Molecular FormulaC60H56N2
Molecular Weight805.12 g/mol
Exact Mass804.44
IUPAC Name3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-8-(1-methylcyclohexa-2,4-dien-1-yl)-1-N,6-N-diphenyl-1-N,6-N-bis(4-propan-2-ylphenyl)pyrene-1,6-diamine
SMILESC=C/C(=C\C=C/C)c1cc(N(c2ccccc2)c2ccc(C(C)C)cc2)c2ccc3c(C4(C)C=CC=CC4)cc(N(c4ccccc4)c4ccc(C(C)C)cc4)c4ccc1c2c43
InChIInChI=1S/C60H56N2/c1-8-10-20-43(9-2)54-39-56(61(46-21-14-11-15-22-46)48-29-25-44(26-30-48)41(3)4)52-36-34-51-55(60(7)37-18-13-19-38-60)40-57(53-35-33-50(54)58(52)59(51)53)62(47-23-16-12-17-24-47)49-31-27-45(28-32-49)42(5)6/h8-37,39-42H,2,38H2,1,3-7H3/b10-8-,43-20+
InChIKeyMOCSTOCZPJIGEX-RDSDEJNUSA-N
XLogP17.69
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.12
LogP ≤ 517.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-8-(1-methylcyclohexa-2,4-dien-1-yl)-1-N,6-N-diphenyl-1-N,6-N-bis(4-propan-2-ylphenyl)pyrene-1,6-diamine with MolForge

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Related Compounds

hepta-1,3,5-trien-3-yl-methyl-(1-methylcyclohexa-2,4-dien-1-yl)-phenyl-λ4-sulfane
CID 123298765
2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]aniline
CID 144768170
5,6-bis(ethenyl)-8-[4-(1-methylcyclohexa-2,4-dien-1-yl)naphthalen-1-yl]benzo[c]phenanthrene
CID 143808730
N-[4-[3-anilino-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]phenyl]-N-[4-(9,9-dimethylfluoren-3-yl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-3-amine;ethane
CID 145354536
6-N-cyclohexa-1,5-dien-1-yl-1-N,1-N,6-N-triphenyl-3,8-di(propan-2-yl)pyrene-1,6-diamine
CID 145436467
4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-9,9-dimethylfluorene;methane
CID 142508908
1-hepta-1,3,5-trien-3-yl-2-methylbenzene
CID 123500463
4-(N-[6-(4-cyano-N-(4-cyanophenyl)anilino)-3,8-di(propan-2-yl)pyren-1-yl]anilino)benzonitrile
CID 122416635
4-(N-[6-(4-cyano-N-(4-propan-2-ylphenyl)anilino)-3,8-dimethylpyren-1-yl]-4-propan-2-ylanilino)benzonitrile
CID 88561154
1-N,1-N,6-N,6-N-tetrakis(3,4-dimethylphenyl)pyrene-1,6-diamine;1-N,6-N,3,8-tetraphenyl-1-N,6-N-bis(4-propan-2-ylphenyl)pyrene-1,6-diamine
CID 158240159
14,14-dimethyl-2-N,2-N,9-N,9-N-tetraphenylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaene-2,4,9-triamine
CID 130195403
N-(9,9-dimethylfluoren-2-yl)-N-phenyl-7-propan-2-ylphenanthren-2-amine
CID 59308503

Frequently Asked Questions

What is the IUPAC name of 3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-8-(1-methylcyclohexa-2,4-dien-1-yl)-1-N,6-N-diphenyl-1-N,6-N-bis(4-propan-2-ylphenyl)pyrene-1,6-diamine?
The IUPAC name of 3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-8-(1-methylcyclohexa-2,4-dien-1-yl)-1-N,6-N-diphenyl-1-N,6-N-bis(4-propan-2-ylphenyl)pyrene-1,6-diamine (CID 139493370) is 3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-8-(1-methylcyclohexa-2,4-dien-1-yl)-1-N,6-N-diphenyl-1-N,6-N-bis(4-propan-2-ylphenyl)pyrene-1,6-diamine.
What is the SMILES notation for 3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-8-(1-methylcyclohexa-2,4-dien-1-yl)-1-N,6-N-diphenyl-1-N,6-N-bis(4-propan-2-ylphenyl)pyrene-1,6-diamine?
The canonical SMILES for 3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-8-(1-methylcyclohexa-2,4-dien-1-yl)-1-N,6-N-diphenyl-1-N,6-N-bis(4-propan-2-ylphenyl)pyrene-1,6-diamine is C=C/C(=C\C=C/C)c1cc(N(c2ccccc2)c2ccc(C(C)C)cc2)c2ccc3c(C4(C)C=CC=CC4)cc(N(c4ccccc4)c4ccc(C(C)C)cc4)c4ccc1c2c43.
What is the InChIKey of 3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-8-(1-methylcyclohexa-2,4-dien-1-yl)-1-N,6-N-diphenyl-1-N,6-N-bis(4-propan-2-ylphenyl)pyrene-1,6-diamine?
The InChIKey is MOCSTOCZPJIGEX-RDSDEJNUSA-N. The full InChI is InChI=1S/C60H56N2/c1-8-10-20-43(9-2)54-39-56(61(46-21-14-11-15-22-46)48-29-25-44(26-30-48)41(3)4)52-36-34-51-55(60(7)37-18-13-19-38-60)40-57(53-35-33-50(54)58(52)59(51)53)62(47-23-16-12-17-24-47)49-31-27-45(28-32-49)42(5)6/h8-37,39-42H,2,38H2,1,3-7H3/b10-8-,43-20+.
What are the key properties of 3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-8-(1-methylcyclohexa-2,4-dien-1-yl)-1-N,6-N-diphenyl-1-N,6-N-bis(4-propan-2-ylphenyl)pyrene-1,6-diamine?
3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-8-(1-methylcyclohexa-2,4-dien-1-yl)-1-N,6-N-diphenyl-1-N,6-N-bis(4-propan-2-ylphenyl)pyrene-1,6-diamine has a molecular weight of 805.12 g/mol, XLogP of 17.69, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-8-(1-methylcyclohexa-2,4-dien-1-yl)-1-N,6-N-diphenyl-1-N,6-N-bis(4-propan-2-ylphenyl)pyrene-1,6-diamine is sourced from PubChem (CID 139493370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).