(E)-[(10Z)-2-(3-cyclohexa-1,5-dien-1-yl-5-cyclohex-3-en-1-ylphenyl)-7-(3,5-diphenylphenyl)-10-propylidenephenanthren-9-ylidene]methanamine

C54H47N — CID 144542330

IUPAC(E)-[(10Z)-2-(3-cyclohexa-1,5-dien-1-yl-5-cyclohex-3-en-1-ylphenyl)-7-(3,5-diphenylphenyl)-10-propylidenephenanthren-9-ylidene]methanamine
SMILESCC/C=c1\c(=C/N)c2cc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)ccc2c2ccc(-c3cc(C4=CCCC=C4)cc(C4CC=CCC4)c3)cc12
InChIInChI=1S/C54H47N/c1-2-15-49-52-34-41(47-30-43(37-16-7-3-8-17-37)28-44(31-47)38-18-9-4-10-19-38)24-26-50(52)51-27-25-42(35-53(51)54(49)36-55)48-32-45(39-20-11-5-12-21-39)29-46(33-48)40-22-13-6-14-23-40/h3,5-7,9,11-15,18-37H,2,4,8,10,16-17,55H2,1H3/b49-15-,54-36+
InChIKeyMNQMIJSPDFCRLT-TXJJFPMMSA-N
MW709.98 g/mol
LogP13.11
Rot. Bonds7

About (E)-[(10Z)-2-(3-cyclohexa-1,5-dien-1-yl-5-cyclohex-3-en-1-ylphenyl)-7-(3,5-diphenylphenyl)-10-propylidenephenanthren-9-ylidene]methanamine

(E)-[(10Z)-2-(3-cyclohexa-1,5-dien-1-yl-5-cyclohex-3-en-1-ylphenyl)-7-(3,5-diphenylphenyl)-10-propylidenephenanthren-9-ylidene]methanamine (PubChem CID 144542330) has the molecular formula C54H47N and a molecular weight of 709.98 g/mol. Its IUPAC name is (E)-[(10Z)-2-(3-cyclohexa-1,5-dien-1-yl-5-cyclohex-3-en-1-ylphenyl)-7-(3,5-diphenylphenyl)-10-propylidenephenanthren-9-ylidene]methanamine.

Molecular Properties

Compound Name(E)-[(10Z)-2-(3-cyclohexa-1,5-dien-1-yl-5-cyclohex-3-en-1-ylphenyl)-7-(3,5-diphenylphenyl)-10-propylidenephenanthren-9-ylidene]methanamine
PubChem CID144542330
Molecular FormulaC54H47N
Molecular Weight709.98 g/mol
Exact Mass709.37
IUPAC Name(E)-[(10Z)-2-(3-cyclohexa-1,5-dien-1-yl-5-cyclohex-3-en-1-ylphenyl)-7-(3,5-diphenylphenyl)-10-propylidenephenanthren-9-ylidene]methanamine
SMILESCC/C=c1\c(=C/N)c2cc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)ccc2c2ccc(-c3cc(C4=CCCC=C4)cc(C4CC=CCC4)c3)cc12
InChIInChI=1S/C54H47N/c1-2-15-49-52-34-41(47-30-43(37-16-7-3-8-17-37)28-44(31-47)38-18-9-4-10-19-38)24-26-50(52)51-27-25-42(35-53(51)54(49)36-55)48-32-45(39-20-11-5-12-21-39)29-46(33-48)40-22-13-6-14-23-40/h3,5-7,9,11-15,18-37H,2,4,8,10,16-17,55H2,1H3/b49-15-,54-36+
InChIKeyMNQMIJSPDFCRLT-TXJJFPMMSA-N
XLogP13.11
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.98
LogP ≤ 513.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-cyclohexa-1,5-dien-1-yl-5-cyclohex-3-en-1-ylaniline
CID 142614805
3-cyclohexa-1,5-dien-1-yl-6-(6,9-diphenyl-1,2-dihydrocarbazol-1-yl)-9-phenylcarbazole
CID 167138282
1-cyclohexa-1,5-dien-1-yl-4-[4-[1-(4-phenylphenyl)propyl]phenyl]benzene
CID 144527503
2-(3-cyclohepta-2,5-dien-1-yl-5-cyclohexa-1,5-dien-1-ylphenyl)-9H-carbazole
CID 135143803
5-(3-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)-3,8-diphenyl-5a,6-dihydrobenzimidazolo[1,2-a]benzimidazole
CID 129109580
N-[3-(3-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)phenyl]-4-phenyl-N-(4-phenylphenyl)naphthalen-1-amine
CID 170299190
3-cyclohexa-1,5-dien-1-yl-6-(9-ethenyl-6-phenylcarbazol-3-yl)-9-methylcarbazole
CID 163449855
2-(3-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)-6-phenyl-1,4-dihydro-1,3,5-triazin-4-amine
CID 146428635
9-(4-cyclohexa-1,5-dien-1-ylphenyl)-3-phenylcarbazole
CID 130456805
cyclohexa-1,5-dien-1-ylbenzene;methane
CID 156791104
2-(3-cyclohexa-1,5-dien-1-yl-5-cyclohexa-2,4-dien-1-ylphenyl)-9H-carbazole
CID 135143516
2-(3-cyclohexa-1,5-dien-1-ylphenyl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 144909896

Frequently Asked Questions

What is the IUPAC name of (E)-[(10Z)-2-(3-cyclohexa-1,5-dien-1-yl-5-cyclohex-3-en-1-ylphenyl)-7-(3,5-diphenylphenyl)-10-propylidenephenanthren-9-ylidene]methanamine?
The IUPAC name of (E)-[(10Z)-2-(3-cyclohexa-1,5-dien-1-yl-5-cyclohex-3-en-1-ylphenyl)-7-(3,5-diphenylphenyl)-10-propylidenephenanthren-9-ylidene]methanamine (CID 144542330) is (E)-[(10Z)-2-(3-cyclohexa-1,5-dien-1-yl-5-cyclohex-3-en-1-ylphenyl)-7-(3,5-diphenylphenyl)-10-propylidenephenanthren-9-ylidene]methanamine.
What is the SMILES notation for (E)-[(10Z)-2-(3-cyclohexa-1,5-dien-1-yl-5-cyclohex-3-en-1-ylphenyl)-7-(3,5-diphenylphenyl)-10-propylidenephenanthren-9-ylidene]methanamine?
The canonical SMILES for (E)-[(10Z)-2-(3-cyclohexa-1,5-dien-1-yl-5-cyclohex-3-en-1-ylphenyl)-7-(3,5-diphenylphenyl)-10-propylidenephenanthren-9-ylidene]methanamine is CC/C=c1\c(=C/N)c2cc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)ccc2c2ccc(-c3cc(C4=CCCC=C4)cc(C4CC=CCC4)c3)cc12.
What is the InChIKey of (E)-[(10Z)-2-(3-cyclohexa-1,5-dien-1-yl-5-cyclohex-3-en-1-ylphenyl)-7-(3,5-diphenylphenyl)-10-propylidenephenanthren-9-ylidene]methanamine?
The InChIKey is MNQMIJSPDFCRLT-TXJJFPMMSA-N. The full InChI is InChI=1S/C54H47N/c1-2-15-49-52-34-41(47-30-43(37-16-7-3-8-17-37)28-44(31-47)38-18-9-4-10-19-38)24-26-50(52)51-27-25-42(35-53(51)54(49)36-55)48-32-45(39-20-11-5-12-21-39)29-46(33-48)40-22-13-6-14-23-40/h3,5-7,9,11-15,18-37H,2,4,8,10,16-17,55H2,1H3/b49-15-,54-36+.
What are the key properties of (E)-[(10Z)-2-(3-cyclohexa-1,5-dien-1-yl-5-cyclohex-3-en-1-ylphenyl)-7-(3,5-diphenylphenyl)-10-propylidenephenanthren-9-ylidene]methanamine?
(E)-[(10Z)-2-(3-cyclohexa-1,5-dien-1-yl-5-cyclohex-3-en-1-ylphenyl)-7-(3,5-diphenylphenyl)-10-propylidenephenanthren-9-ylidene]methanamine has a molecular weight of 709.98 g/mol, XLogP of 13.11, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-[(10Z)-2-(3-cyclohexa-1,5-dien-1-yl-5-cyclohex-3-en-1-ylphenyl)-7-(3,5-diphenylphenyl)-10-propylidenephenanthren-9-ylidene]methanamine is sourced from PubChem (CID 144542330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).