9-[(5Z,7E,9E)-2-phenanthren-9-yl-4a,10a-dihydrobenzo[8]annulen-7-yl]phenanthrene

C40H28 — CID 143980769

IUPAC9-[(5Z,7E,9E)-2-phenanthren-9-yl-4a,10a-dihydrobenzo[8]annulen-7-yl]phenanthrene
SMILESC1=CC2/C=C\C(c3cc4ccccc4c4ccccc34)=C/C=C\C2C=C1c1cc2ccccc2c2ccccc12
InChIInChI=1S/C40H28/c1-3-14-33-30(10-1)25-39(37-18-7-5-16-35(33)37)28-12-9-13-29-24-32(23-21-27(29)20-22-28)40-26-31-11-2-4-15-34(31)36-17-6-8-19-38(36)40/h1-27,29H/b13-9-,22-20-,28-12+
InChIKeyGMWRVGALIOMWMY-AXXQNNQZSA-N
MW508.66 g/mol
LogP10.69
Rot. Bonds2

About 9-[(5Z,7E,9E)-2-phenanthren-9-yl-4a,10a-dihydrobenzo[8]annulen-7-yl]phenanthrene

9-[(5Z,7E,9E)-2-phenanthren-9-yl-4a,10a-dihydrobenzo[8]annulen-7-yl]phenanthrene (PubChem CID 143980769) has the molecular formula C40H28 and a molecular weight of 508.66 g/mol. Its IUPAC name is 9-[(5Z,7E,9E)-2-phenanthren-9-yl-4a,10a-dihydrobenzo[8]annulen-7-yl]phenanthrene.

Molecular Properties

Compound Name9-[(5Z,7E,9E)-2-phenanthren-9-yl-4a,10a-dihydrobenzo[8]annulen-7-yl]phenanthrene
PubChem CID143980769
Molecular FormulaC40H28
Molecular Weight508.66 g/mol
Exact Mass508.22
IUPAC Name9-[(5Z,7E,9E)-2-phenanthren-9-yl-4a,10a-dihydrobenzo[8]annulen-7-yl]phenanthrene
SMILESC1=CC2/C=C\C(c3cc4ccccc4c4ccccc34)=C/C=C\C2C=C1c1cc2ccccc2c2ccccc12
InChIInChI=1S/C40H28/c1-3-14-33-30(10-1)25-39(37-18-7-5-16-35(33)37)28-12-9-13-29-24-32(23-21-27(29)20-22-28)40-26-31-11-2-4-15-34(31)36-17-6-8-19-38(36)40/h1-27,29H/b13-9-,22-20-,28-12+
InChIKeyGMWRVGALIOMWMY-AXXQNNQZSA-N
XLogP10.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.66
LogP ≤ 510.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

9-[3-(6-naphthalen-2-yl-4a,8a-dihydronaphthalen-2-yl)phenyl]phenanthrene
CID 140906445
9-[4-(4a,8a-dihydronaphthalen-2-yl)phenyl]-20-(4-naphthalen-2-ylphenyl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene
CID 59805318
N-[4-(4a,8a-dihydronaphthalen-2-yl)phenyl]-4-chrysen-3-yl-2-phenyl-N-(3-phenylphenyl)aniline
CID 170675784
2-(4a,8a-dihydronaphthalen-2-yl)-3-(7,8-dihydronaphthalen-2-yl)-6,7-dinaphthalen-2-ylnaphthalene
CID 143742435
9-[3,5-di(phenanthren-9-yl)phenyl]phenanthrene
CID 11801830
8-[10-(4a,8a-dihydronaphthalen-2-yl)-9-naphthalen-2-ylanthracen-2-yl]-5-phenylpyrido[4,3-b]indole
CID 130449633
9-naphthalen-1-ylphenanthrene
CID 20606742
9,20-di(phenanthren-9-yl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene
CID 59805302
9-phenanthren-9-yl-10-[4-(10-phenanthren-9-ylanthracen-9-yl)naphthalen-1-yl]anthracene
CID 59858844
9-(4-iodophenyl)phenanthrene
CID 89083753
phenanthren-9-amine
CID 13695
9-[4-[2,3,4,5,6-pentakis(4-phenanthren-9-ylphenyl)phenyl]phenyl]phenanthrene
CID 23530038

Frequently Asked Questions

What is the IUPAC name of 9-[(5Z,7E,9E)-2-phenanthren-9-yl-4a,10a-dihydrobenzo[8]annulen-7-yl]phenanthrene?
The IUPAC name of 9-[(5Z,7E,9E)-2-phenanthren-9-yl-4a,10a-dihydrobenzo[8]annulen-7-yl]phenanthrene (CID 143980769) is 9-[(5Z,7E,9E)-2-phenanthren-9-yl-4a,10a-dihydrobenzo[8]annulen-7-yl]phenanthrene.
What is the SMILES notation for 9-[(5Z,7E,9E)-2-phenanthren-9-yl-4a,10a-dihydrobenzo[8]annulen-7-yl]phenanthrene?
The canonical SMILES for 9-[(5Z,7E,9E)-2-phenanthren-9-yl-4a,10a-dihydrobenzo[8]annulen-7-yl]phenanthrene is C1=CC2/C=C\C(c3cc4ccccc4c4ccccc34)=C/C=C\C2C=C1c1cc2ccccc2c2ccccc12.
What is the InChIKey of 9-[(5Z,7E,9E)-2-phenanthren-9-yl-4a,10a-dihydrobenzo[8]annulen-7-yl]phenanthrene?
The InChIKey is GMWRVGALIOMWMY-AXXQNNQZSA-N. The full InChI is InChI=1S/C40H28/c1-3-14-33-30(10-1)25-39(37-18-7-5-16-35(33)37)28-12-9-13-29-24-32(23-21-27(29)20-22-28)40-26-31-11-2-4-15-34(31)36-17-6-8-19-38(36)40/h1-27,29H/b13-9-,22-20-,28-12+.
What are the key properties of 9-[(5Z,7E,9E)-2-phenanthren-9-yl-4a,10a-dihydrobenzo[8]annulen-7-yl]phenanthrene?
9-[(5Z,7E,9E)-2-phenanthren-9-yl-4a,10a-dihydrobenzo[8]annulen-7-yl]phenanthrene has a molecular weight of 508.66 g/mol, XLogP of 10.69, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(5Z,7E,9E)-2-phenanthren-9-yl-4a,10a-dihydrobenzo[8]annulen-7-yl]phenanthrene is sourced from PubChem (CID 143980769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).