(1E,3E,7Z)-4-[3-[6-[3-[4-(methylamino)phenyl]phenyl]-2-phenanthren-9-ylpyrimidin-4-yl]phenyl]cycloocta-1,3,7-trien-1-amine;prop-1-ene

C48H42N4 — CID 143239996

IUPAC(1E,3E,7Z)-4-[3-[6-[3-[4-(methylamino)phenyl]phenyl]-2-phenanthren-9-ylpyrimidin-4-yl]phenyl]cycloocta-1,3,7-trien-1-amine;prop-1-ene
SMILESC=CC.CNc1ccc(-c2cccc(-c3cc(-c4cccc(/C5=C/C=C(N)\C=C/CC5)c4)nc(-c4cc5ccccc5c5ccccc45)n3)c2)cc1
InChIInChI=1S/C45H36N4.C3H6/c1-47-38-24-21-31(22-25-38)33-13-9-15-36(27-33)44-29-43(35-14-8-12-32(26-35)30-10-2-4-16-37(46)23-20-30)48-45(49-44)42-28-34-11-3-5-17-39(34)40-18-6-7-19-41(40)42;1-3-2/h3-9,11-29,47H,2,10,46H2,1H3;3H,1H2,2H3/b16-4-,30-20+,37-23+;
InChIKeyOMBSLCOAEYOXNR-UPGPPJCRSA-N
MW674.89 g/mol
LogP12.26
Rot. Bonds6

About (1E,3E,7Z)-4-[3-[6-[3-[4-(methylamino)phenyl]phenyl]-2-phenanthren-9-ylpyrimidin-4-yl]phenyl]cycloocta-1,3,7-trien-1-amine;prop-1-ene

(1E,3E,7Z)-4-[3-[6-[3-[4-(methylamino)phenyl]phenyl]-2-phenanthren-9-ylpyrimidin-4-yl]phenyl]cycloocta-1,3,7-trien-1-amine;prop-1-ene (PubChem CID 143239996) has the molecular formula C48H42N4 and a molecular weight of 674.89 g/mol. Its IUPAC name is (1E,3E,7Z)-4-[3-[6-[3-[4-(methylamino)phenyl]phenyl]-2-phenanthren-9-ylpyrimidin-4-yl]phenyl]cycloocta-1,3,7-trien-1-amine;prop-1-ene.

Molecular Properties

Compound Name(1E,3E,7Z)-4-[3-[6-[3-[4-(methylamino)phenyl]phenyl]-2-phenanthren-9-ylpyrimidin-4-yl]phenyl]cycloocta-1,3,7-trien-1-amine;prop-1-ene
PubChem CID143239996
Molecular FormulaC48H42N4
Molecular Weight674.89 g/mol
Exact Mass674.34
IUPAC Name(1E,3E,7Z)-4-[3-[6-[3-[4-(methylamino)phenyl]phenyl]-2-phenanthren-9-ylpyrimidin-4-yl]phenyl]cycloocta-1,3,7-trien-1-amine;prop-1-ene
SMILESC=CC.CNc1ccc(-c2cccc(-c3cc(-c4cccc(/C5=C/C=C(N)\C=C/CC5)c4)nc(-c4cc5ccccc5c5ccccc45)n3)c2)cc1
InChIInChI=1S/C45H36N4.C3H6/c1-47-38-24-21-31(22-25-38)33-13-9-15-36(27-33)44-29-43(35-14-8-12-32(26-35)30-10-2-4-16-37(46)23-20-30)48-45(49-44)42-28-34-11-3-5-17-39(34)40-18-6-7-19-41(40)42;1-3-2/h3-9,11-29,47H,2,10,46H2,1H3;3H,1H2,2H3/b16-4-,30-20+,37-23+;
InChIKeyOMBSLCOAEYOXNR-UPGPPJCRSA-N
XLogP12.26
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.89
LogP ≤ 512.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-methyl-4-[3-[6-[3-[4-(methylamino)phenyl]phenyl]-2-phenylpyrimidin-4-yl]phenyl]aniline
CID 143239958
2-phenanthren-9-yl-4-(5-phenylcyclohexa-1,5-dien-1-yl)-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 145093945
4-(3-cyclohexa-1,3-dien-1-yl-4-phenylphenyl)-2-(4-dibenzofuran-3-ylcyclohexa-1,3-dien-1-yl)-6-(3-phenylphenyl)pyrimidine
CID 175619689
4,6-bis(3-phenanthren-9-ylphenyl)-2-phenylpyrimidine
CID 89416701
2-[4-(2-phenanthren-9-yl-6-phenylpyrimidin-4-yl)phenyl]-4-(3-phenylphenyl)quinazoline
CID 118641260
2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-phenanthren-9-ylphenyl)phenyl]phenyl]-7,8-dihydroquinoline;sulfane
CID 144989649
8-[4-[3-[2-(7,8-dihydrophenanthren-9-yl)-6-phenanthren-9-ylpyrimidin-4-yl]phenyl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene
CID 146325572
4-[3-[3,4-bis(ethenyl)naphthalen-1-yl]phenyl]-2-(3-phenanthren-9-ylphenyl)-6-(4-phenylphenyl)pyrimidine
CID 144860255
4,6-bis(3-phenylphenyl)-2-(3-triphenylen-2-ylphenyl)pyrimidine
CID 137389671
3-cyclohexa-1,3-dien-1-yl-6-phenyl-9-[3-(2,3,5,6-tetrahydrocarbazol-9-yl)phenyl]carbazole;4-phenanthren-9-ylaniline
CID 145158079
6-[4-[2-phenanthren-9-yl-6-[4-[4-[2-phenanthren-9-yl-6-(4-quinolin-6-ylphenyl)pyrimidin-4-yl]phenyl]phenyl]pyrimidin-4-yl]phenyl]quinoline
CID 88558005
4-(3-cyclohexa-1,3-dien-1-ylphenyl)-6-(2-phenylphenyl)-2-[4-(2,3,4,5-tetraphenylphenyl)phenyl]pyrimidine
CID 154987174

Frequently Asked Questions

What is the IUPAC name of (1E,3E,7Z)-4-[3-[6-[3-[4-(methylamino)phenyl]phenyl]-2-phenanthren-9-ylpyrimidin-4-yl]phenyl]cycloocta-1,3,7-trien-1-amine;prop-1-ene?
The IUPAC name of (1E,3E,7Z)-4-[3-[6-[3-[4-(methylamino)phenyl]phenyl]-2-phenanthren-9-ylpyrimidin-4-yl]phenyl]cycloocta-1,3,7-trien-1-amine;prop-1-ene (CID 143239996) is (1E,3E,7Z)-4-[3-[6-[3-[4-(methylamino)phenyl]phenyl]-2-phenanthren-9-ylpyrimidin-4-yl]phenyl]cycloocta-1,3,7-trien-1-amine;prop-1-ene.
What is the SMILES notation for (1E,3E,7Z)-4-[3-[6-[3-[4-(methylamino)phenyl]phenyl]-2-phenanthren-9-ylpyrimidin-4-yl]phenyl]cycloocta-1,3,7-trien-1-amine;prop-1-ene?
The canonical SMILES for (1E,3E,7Z)-4-[3-[6-[3-[4-(methylamino)phenyl]phenyl]-2-phenanthren-9-ylpyrimidin-4-yl]phenyl]cycloocta-1,3,7-trien-1-amine;prop-1-ene is C=CC.CNc1ccc(-c2cccc(-c3cc(-c4cccc(/C5=C/C=C(N)\C=C/CC5)c4)nc(-c4cc5ccccc5c5ccccc45)n3)c2)cc1.
What is the InChIKey of (1E,3E,7Z)-4-[3-[6-[3-[4-(methylamino)phenyl]phenyl]-2-phenanthren-9-ylpyrimidin-4-yl]phenyl]cycloocta-1,3,7-trien-1-amine;prop-1-ene?
The InChIKey is OMBSLCOAEYOXNR-UPGPPJCRSA-N. The full InChI is InChI=1S/C45H36N4.C3H6/c1-47-38-24-21-31(22-25-38)33-13-9-15-36(27-33)44-29-43(35-14-8-12-32(26-35)30-10-2-4-16-37(46)23-20-30)48-45(49-44)42-28-34-11-3-5-17-39(34)40-18-6-7-19-41(40)42;1-3-2/h3-9,11-29,47H,2,10,46H2,1H3;3H,1H2,2H3/b16-4-,30-20+,37-23+;.
What are the key properties of (1E,3E,7Z)-4-[3-[6-[3-[4-(methylamino)phenyl]phenyl]-2-phenanthren-9-ylpyrimidin-4-yl]phenyl]cycloocta-1,3,7-trien-1-amine;prop-1-ene?
(1E,3E,7Z)-4-[3-[6-[3-[4-(methylamino)phenyl]phenyl]-2-phenanthren-9-ylpyrimidin-4-yl]phenyl]cycloocta-1,3,7-trien-1-amine;prop-1-ene has a molecular weight of 674.89 g/mol, XLogP of 12.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E,7Z)-4-[3-[6-[3-[4-(methylamino)phenyl]phenyl]-2-phenanthren-9-ylpyrimidin-4-yl]phenyl]cycloocta-1,3,7-trien-1-amine;prop-1-ene is sourced from PubChem (CID 143239996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).