3-N-buta-1,3-dien-2-yl-9-N-[(3E)-hexa-1,3,5-trien-3-yl]-1,2-dimethylidene-9-N-(4-methylphenyl)-3-N-(4-propan-2-ylphenyl)phenanthrene-3,9-diamine

C42H40N2 — CID 143578794

IUPAC3-N-buta-1,3-dien-2-yl-9-N-[(3E)-hexa-1,3,5-trien-3-yl]-1,2-dimethylidene-9-N-(4-methylphenyl)-3-N-(4-propan-2-ylphenyl)phenanthrene-3,9-diamine
SMILESC=C/C=C(\C=C)N(c1ccc(C)cc1)c1cc2c(=C)c(=C)c(N(C(=C)C=C)c3ccc(C(C)C)cc3)cc2c2ccccc12
InChIInChI=1S/C42H40N2/c1-10-15-34(12-3)44(36-22-18-29(6)19-23-36)42-26-39-31(8)32(9)41(27-40(39)37-16-13-14-17-38(37)42)43(30(7)11-2)35-24-20-33(21-25-35)28(4)5/h10-28H,1-3,7-9H2,4-6H3/b34-15+
InChIKeyLVHOGEISKKZYAD-PUHLOBNQSA-N
MW572.80 g/mol
LogP10.48
Rot. Bonds10

About 3-N-buta-1,3-dien-2-yl-9-N-[(3E)-hexa-1,3,5-trien-3-yl]-1,2-dimethylidene-9-N-(4-methylphenyl)-3-N-(4-propan-2-ylphenyl)phenanthrene-3,9-diamine

3-N-buta-1,3-dien-2-yl-9-N-[(3E)-hexa-1,3,5-trien-3-yl]-1,2-dimethylidene-9-N-(4-methylphenyl)-3-N-(4-propan-2-ylphenyl)phenanthrene-3,9-diamine (PubChem CID 143578794) has the molecular formula C42H40N2 and a molecular weight of 572.80 g/mol. Its IUPAC name is 3-N-buta-1,3-dien-2-yl-9-N-[(3E)-hexa-1,3,5-trien-3-yl]-1,2-dimethylidene-9-N-(4-methylphenyl)-3-N-(4-propan-2-ylphenyl)phenanthrene-3,9-diamine.

Molecular Properties

Compound Name3-N-buta-1,3-dien-2-yl-9-N-[(3E)-hexa-1,3,5-trien-3-yl]-1,2-dimethylidene-9-N-(4-methylphenyl)-3-N-(4-propan-2-ylphenyl)phenanthrene-3,9-diamine
PubChem CID143578794
Molecular FormulaC42H40N2
Molecular Weight572.80 g/mol
Exact Mass572.32
IUPAC Name3-N-buta-1,3-dien-2-yl-9-N-[(3E)-hexa-1,3,5-trien-3-yl]-1,2-dimethylidene-9-N-(4-methylphenyl)-3-N-(4-propan-2-ylphenyl)phenanthrene-3,9-diamine
SMILESC=C/C=C(\C=C)N(c1ccc(C)cc1)c1cc2c(=C)c(=C)c(N(C(=C)C=C)c3ccc(C(C)C)cc3)cc2c2ccccc12
InChIInChI=1S/C42H40N2/c1-10-15-34(12-3)44(36-22-18-29(6)19-23-36)42-26-39-31(8)32(9)41(27-40(39)37-16-13-14-17-38(37)42)43(30(7)11-2)35-24-20-33(21-25-35)28(4)5/h10-28H,1-3,7-9H2,4-6H3/b34-15+
InChIKeyLVHOGEISKKZYAD-PUHLOBNQSA-N
XLogP10.48
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.80
LogP ≤ 510.48
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-N-buta-1,3-dien-2-yl-9-N-[(3E)-hexa-1,3,5-trien-3-yl]-1,2-dimethylidene-9-N-(4-methylphenyl)-3-N-(4-propan-2-ylphenyl)phenanthrene-3,9-diamine with MolForge

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Related Compounds

N-[4-[2,3-bis(ethenyl)indol-1-yl]phenyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-4-propan-2-ylaniline
CID 143599075
N-[4-[4-(N-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylanilino)phenyl]phenyl]-4-methyl-N-phenylaniline
CID 166937509
4-methyl-N-(4-methylphenyl)-N-[(3E,5E)-6-methyl-7-(4-phenylphenyl)octa-1,3,5-trien-3-yl]aniline
CID 118242606
6-N,12-N-bis(2,4-dimethylphenyl)-6-N,12-N-bis[4-[2-(4-propan-2-ylphenyl)phenyl]phenyl]chrysene-6,12-diamine
CID 140561610
4-ethyl-6-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-N-[(3E)-hexa-1,3-dien-3-yl]-6-N-(4-methylphenyl)-2-N-phenyl-8-propan-2-ylnaphthalene-2,6-diamine
CID 143959467
N-[(3E)-hexa-1,3,5-trien-3-yl]-6-methyl-N-phenylpyridin-3-amine
CID 142949785
9-N,10-N-bis(4-methylphenyl)-9-N,10-N-bis(4-propan-2-ylphenyl)anthracene-9,10-diamine
CID 59133310
4-[4-(N-[(3E)-hexa-1,3,5-trien-3-yl]anilino)phenyl]-N,N-diphenylaniline
CID 144794332
ethane;N-(4-methylphenyl)-N-[(3E)-penta-1,3-dien-3-yl]phenanthren-4-amine
CID 145144445
5-[(1Z)-buta-1,3-dienyl]-3-methyl-N-(4-methylphenyl)-6-[(2Z)-4-(4-methyl-N-(4-propan-2-ylphenyl)anilino)penta-2,4-dien-2-yl]-N-(4-propan-2-ylphenyl)naphthalen-1-amine
CID 89386974
8-N,30-N-bis[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5,5,19,19,33,33-hexamethyl-30-N-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-8-N-phenylnonacyclo[18.15.0.02,18.04,16.06,15.09,14.022,34.023,32.024,29]pentatriaconta-1(35),2,4(16),6(15),7,9,11,13,17,20,22(34),23(32),24,26,28,30-hexadecaene-8,30-diamine
CID 142382487
1-methyl-4-propan-2-ylbenzene;prop-2-enoic acid
CID 159804080

Frequently Asked Questions

What is the IUPAC name of 3-N-buta-1,3-dien-2-yl-9-N-[(3E)-hexa-1,3,5-trien-3-yl]-1,2-dimethylidene-9-N-(4-methylphenyl)-3-N-(4-propan-2-ylphenyl)phenanthrene-3,9-diamine?
The IUPAC name of 3-N-buta-1,3-dien-2-yl-9-N-[(3E)-hexa-1,3,5-trien-3-yl]-1,2-dimethylidene-9-N-(4-methylphenyl)-3-N-(4-propan-2-ylphenyl)phenanthrene-3,9-diamine (CID 143578794) is 3-N-buta-1,3-dien-2-yl-9-N-[(3E)-hexa-1,3,5-trien-3-yl]-1,2-dimethylidene-9-N-(4-methylphenyl)-3-N-(4-propan-2-ylphenyl)phenanthrene-3,9-diamine.
What is the SMILES notation for 3-N-buta-1,3-dien-2-yl-9-N-[(3E)-hexa-1,3,5-trien-3-yl]-1,2-dimethylidene-9-N-(4-methylphenyl)-3-N-(4-propan-2-ylphenyl)phenanthrene-3,9-diamine?
The canonical SMILES for 3-N-buta-1,3-dien-2-yl-9-N-[(3E)-hexa-1,3,5-trien-3-yl]-1,2-dimethylidene-9-N-(4-methylphenyl)-3-N-(4-propan-2-ylphenyl)phenanthrene-3,9-diamine is C=C/C=C(\C=C)N(c1ccc(C)cc1)c1cc2c(=C)c(=C)c(N(C(=C)C=C)c3ccc(C(C)C)cc3)cc2c2ccccc12.
What is the InChIKey of 3-N-buta-1,3-dien-2-yl-9-N-[(3E)-hexa-1,3,5-trien-3-yl]-1,2-dimethylidene-9-N-(4-methylphenyl)-3-N-(4-propan-2-ylphenyl)phenanthrene-3,9-diamine?
The InChIKey is LVHOGEISKKZYAD-PUHLOBNQSA-N. The full InChI is InChI=1S/C42H40N2/c1-10-15-34(12-3)44(36-22-18-29(6)19-23-36)42-26-39-31(8)32(9)41(27-40(39)37-16-13-14-17-38(37)42)43(30(7)11-2)35-24-20-33(21-25-35)28(4)5/h10-28H,1-3,7-9H2,4-6H3/b34-15+.
What are the key properties of 3-N-buta-1,3-dien-2-yl-9-N-[(3E)-hexa-1,3,5-trien-3-yl]-1,2-dimethylidene-9-N-(4-methylphenyl)-3-N-(4-propan-2-ylphenyl)phenanthrene-3,9-diamine?
3-N-buta-1,3-dien-2-yl-9-N-[(3E)-hexa-1,3,5-trien-3-yl]-1,2-dimethylidene-9-N-(4-methylphenyl)-3-N-(4-propan-2-ylphenyl)phenanthrene-3,9-diamine has a molecular weight of 572.80 g/mol, XLogP of 10.48, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-buta-1,3-dien-2-yl-9-N-[(3E)-hexa-1,3,5-trien-3-yl]-1,2-dimethylidene-9-N-(4-methylphenyl)-3-N-(4-propan-2-ylphenyl)phenanthrene-3,9-diamine is sourced from PubChem (CID 143578794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).