2-(7,8-dihydrophenanthren-9-yl)-6-[4-ethenyl-3-[(Z)-prop-1-enyl]naphthalen-2-yl]-4-phenanthren-9-yl-5,6-dihydrobenzo[h]quinoline

C56H41N — CID 89016711

IUPAC2-(7,8-dihydrophenanthren-9-yl)-6-[4-ethenyl-3-[(Z)-prop-1-enyl]naphthalen-2-yl]-4-phenanthren-9-yl-5,6-dihydrobenzo[h]quinoline
SMILESC=Cc1c(/C=C\C)c(C2Cc3c(-c4cc5ccccc5c5ccccc45)cc(-c4cc5ccccc5c5c4CCC=C5)nc3-c3ccccc32)cc2ccccc12
InChIInChI=1S/C56H41N/c1-3-17-42-38(4-2)39-21-8-5-18-35(39)30-49(42)51-33-54-52(50-31-36-19-6-9-22-40(36)43-24-11-13-26-45(43)50)34-55(57-56(54)48-29-16-15-28-47(48)51)53-32-37-20-7-10-23-41(37)44-25-12-14-27-46(44)53/h3-13,15-26,28-32,34,51H,2,14,27,33H2,1H3/b17-3-
InChIKeyUYMNIIFGZIPYON-YPEHOIGNSA-N
MW727.95 g/mol
LogP15.02
Rot. Bonds5

About 2-(7,8-dihydrophenanthren-9-yl)-6-[4-ethenyl-3-[(Z)-prop-1-enyl]naphthalen-2-yl]-4-phenanthren-9-yl-5,6-dihydrobenzo[h]quinoline

2-(7,8-dihydrophenanthren-9-yl)-6-[4-ethenyl-3-[(Z)-prop-1-enyl]naphthalen-2-yl]-4-phenanthren-9-yl-5,6-dihydrobenzo[h]quinoline (PubChem CID 89016711) has the molecular formula C56H41N and a molecular weight of 727.95 g/mol. Its IUPAC name is 2-(7,8-dihydrophenanthren-9-yl)-6-[4-ethenyl-3-[(Z)-prop-1-enyl]naphthalen-2-yl]-4-phenanthren-9-yl-5,6-dihydrobenzo[h]quinoline.

Molecular Properties

Compound Name2-(7,8-dihydrophenanthren-9-yl)-6-[4-ethenyl-3-[(Z)-prop-1-enyl]naphthalen-2-yl]-4-phenanthren-9-yl-5,6-dihydrobenzo[h]quinoline
PubChem CID89016711
Molecular FormulaC56H41N
Molecular Weight727.95 g/mol
Exact Mass727.32
IUPAC Name2-(7,8-dihydrophenanthren-9-yl)-6-[4-ethenyl-3-[(Z)-prop-1-enyl]naphthalen-2-yl]-4-phenanthren-9-yl-5,6-dihydrobenzo[h]quinoline
SMILESC=Cc1c(/C=C\C)c(C2Cc3c(-c4cc5ccccc5c5ccccc45)cc(-c4cc5ccccc5c5c4CCC=C5)nc3-c3ccccc32)cc2ccccc12
InChIInChI=1S/C56H41N/c1-3-17-42-38(4-2)39-21-8-5-18-35(39)30-49(42)51-33-54-52(50-31-36-19-6-9-22-40(36)43-24-11-13-26-45(43)50)34-55(57-56(54)48-29-16-15-28-47(48)51)53-32-37-20-7-10-23-41(37)44-25-12-14-27-46(44)53/h3-13,15-26,28-32,34,51H,2,14,27,33H2,1H3/b17-3-
InChIKeyUYMNIIFGZIPYON-YPEHOIGNSA-N
XLogP15.02
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.95
LogP ≤ 515.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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
6-(10-phenanthren-9-yl-3,4-dihydroanthracen-9-yl)-1a,9b-dihydro-1H-cyclopropa[l]phenanthrene
CID 142424511
ethane;9-[3-(3-ethenyl-4-ethyl-5,6-dihydronaphthalen-1-yl)phenyl]-10-(4-phenanthren-9-ylphenyl)anthracene
CID 143848419
4-[2-(4-cyanophenyl)-8-(7,8-dihydrophenanthren-9-yl)-6-phenanthren-9-ylquinazolin-4-yl]benzonitrile
CID 146332512
butane;3'-ethenyl-4-methyl-2'-[(Z)-prop-1-enyl]spiro[fluorene-9,1'-indene];1-(4-methylcyclohexa-2,4-dien-1-yl)naphthalene;6-methyl-1,2,11,12-tetrahydrotriphenylene
CID 145204019
9-[4-[2,3-bis(ethenyl)-1-methylinden-1-yl]-3-ethenyl-2-[(Z)-prop-1-enyl]-7,8-dihydronaphthalen-1-yl]-9-methylfluorene
CID 169131024
9-[4-[2,3-bis(ethenyl)-1-methylinden-1-yl]-3-ethenyl-2-[(Z)-prop-1-enyl]-7,8-dihydronaphthalen-1-yl]-9-methylfluorene;methane
CID 169131023
3-[9-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]carbazol-3-yl]-9-[9-ethenyl-10-[(Z)-prop-1-enyl]phenanthren-3-yl]carbazole
CID 88559482
ethane;4-ethenyl-2-(4-phenanthren-9-ylphenyl)-3-[(Z)-prop-1-enyl]phenanthrene
CID 143743010
ethane;2-[3-[9-methyl-10-[(Z)-prop-1-enyl]-7,8-dihydrophenanthren-3-yl]phenyl]-4,6-diphenylpyrimidine
CID 145193778
2-[3-(5-methyl-5,6-dihydrophenanthren-9-yl)-5-[3-methyl-2-[(Z)-prop-1-enyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 144775617
4-[4-[3-ethenyl-2-[(Z)-prop-1-enyl]-5,6-dihydronaphthalen-1-yl]-2-methylphenyl]-5-methyl-9-naphthalen-2-ylpyrene
CID 145032184

Frequently Asked Questions

What is the IUPAC name of 2-(7,8-dihydrophenanthren-9-yl)-6-[4-ethenyl-3-[(Z)-prop-1-enyl]naphthalen-2-yl]-4-phenanthren-9-yl-5,6-dihydrobenzo[h]quinoline?
The IUPAC name of 2-(7,8-dihydrophenanthren-9-yl)-6-[4-ethenyl-3-[(Z)-prop-1-enyl]naphthalen-2-yl]-4-phenanthren-9-yl-5,6-dihydrobenzo[h]quinoline (CID 89016711) is 2-(7,8-dihydrophenanthren-9-yl)-6-[4-ethenyl-3-[(Z)-prop-1-enyl]naphthalen-2-yl]-4-phenanthren-9-yl-5,6-dihydrobenzo[h]quinoline.
What is the SMILES notation for 2-(7,8-dihydrophenanthren-9-yl)-6-[4-ethenyl-3-[(Z)-prop-1-enyl]naphthalen-2-yl]-4-phenanthren-9-yl-5,6-dihydrobenzo[h]quinoline?
The canonical SMILES for 2-(7,8-dihydrophenanthren-9-yl)-6-[4-ethenyl-3-[(Z)-prop-1-enyl]naphthalen-2-yl]-4-phenanthren-9-yl-5,6-dihydrobenzo[h]quinoline is C=Cc1c(/C=C\C)c(C2Cc3c(-c4cc5ccccc5c5ccccc45)cc(-c4cc5ccccc5c5c4CCC=C5)nc3-c3ccccc32)cc2ccccc12.
What is the InChIKey of 2-(7,8-dihydrophenanthren-9-yl)-6-[4-ethenyl-3-[(Z)-prop-1-enyl]naphthalen-2-yl]-4-phenanthren-9-yl-5,6-dihydrobenzo[h]quinoline?
The InChIKey is UYMNIIFGZIPYON-YPEHOIGNSA-N. The full InChI is InChI=1S/C56H41N/c1-3-17-42-38(4-2)39-21-8-5-18-35(39)30-49(42)51-33-54-52(50-31-36-19-6-9-22-40(36)43-24-11-13-26-45(43)50)34-55(57-56(54)48-29-16-15-28-47(48)51)53-32-37-20-7-10-23-41(37)44-25-12-14-27-46(44)53/h3-13,15-26,28-32,34,51H,2,14,27,33H2,1H3/b17-3-.
What are the key properties of 2-(7,8-dihydrophenanthren-9-yl)-6-[4-ethenyl-3-[(Z)-prop-1-enyl]naphthalen-2-yl]-4-phenanthren-9-yl-5,6-dihydrobenzo[h]quinoline?
2-(7,8-dihydrophenanthren-9-yl)-6-[4-ethenyl-3-[(Z)-prop-1-enyl]naphthalen-2-yl]-4-phenanthren-9-yl-5,6-dihydrobenzo[h]quinoline has a molecular weight of 727.95 g/mol, XLogP of 15.02, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7,8-dihydrophenanthren-9-yl)-6-[4-ethenyl-3-[(Z)-prop-1-enyl]naphthalen-2-yl]-4-phenanthren-9-yl-5,6-dihydrobenzo[h]quinoline is sourced from PubChem (CID 89016711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).