4,11-bis(2-phenylethenyl)hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene

C42H28 — CID 76653841

IUPAC4,11-bis(2-phenylethenyl)hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene
SMILESC(=Cc1ccc2c3ccc(C=Cc4ccccc4)cc3c3c4ccccc4c4ccccc4c3c2c1)c1ccccc1
InChIInChI=1S/C42H28/c1-3-11-29(12-4-1)19-21-31-23-25-35-36-26-24-32(22-20-30-13-5-2-6-14-30)28-40(36)42-38-18-10-8-16-34(38)33-15-7-9-17-37(33)41(42)39(35)27-31/h1-28H
InChIKeyKYYCQTOKUFVZEY-UHFFFAOYSA-N
MW532.69 g/mol
LogP11.79
Rot. Bonds4

About 4,11-bis(2-phenylethenyl)hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene

4,11-bis(2-phenylethenyl)hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene (PubChem CID 76653841) has the molecular formula C42H28 and a molecular weight of 532.69 g/mol. Its IUPAC name is 4,11-bis(2-phenylethenyl)hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene.

Molecular Properties

Compound Name4,11-bis(2-phenylethenyl)hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene
PubChem CID76653841
Molecular FormulaC42H28
Molecular Weight532.69 g/mol
Exact Mass532.22
IUPAC Name4,11-bis(2-phenylethenyl)hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene
SMILESC(=Cc1ccc2c3ccc(C=Cc4ccccc4)cc3c3c4ccccc4c4ccccc4c3c2c1)c1ccccc1
InChIInChI=1S/C42H28/c1-3-11-29(12-4-1)19-21-31-23-25-35-36-26-24-32(22-20-30-13-5-2-6-14-30)28-40(36)42-38-18-10-8-16-34(38)33-15-7-9-17-37(33)41(42)39(35)27-31/h1-28H
InChIKeyKYYCQTOKUFVZEY-UHFFFAOYSA-N
XLogP11.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.69
LogP ≤ 511.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 4,11-bis(2-phenylethenyl)hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene with MolForge

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Related Compounds

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CID 173240821
6-[(E)-2-phenylethenyl]benzo[a]pyrene
CID 6434715
4-[(E)-2-[26,44-bis[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-3,18,21,36,39,54-hexazatridecacyclo[36.16.0.02,19.04,17.05,10.011,16.020,37.022,35.023,28.029,34.040,53.041,46.047,52]tetrapentaconta-1(54),2,4(17),5(10),6,8,11,13,15,18,20,22(35),23(28),24,26,29,31,33,36,38,40(53),41(46),42,44,47,49,51-heptacosaen-8-yl]ethenyl]-N,N-diphenylaniline
CID 102314210
CID 70567885
CID 70567885
CID 70569152
CID 70569152
4-[(E)-2-[9,10-diphenyl-6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenanthren-3-yl]ethenyl]-N,N-diphenylaniline
CID 88888011
3,5-bis(2-phenylethenyl)-2H-indazole
CID 69468999
N,N-diphenyl-4-[(E)-2-[3-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]aniline
CID 14366512
9-phenyl-10-[4-[3-[2-[4-[4-(10-phenylanthracen-9-yl)phenyl]phenyl]ethenyl]phenyl]phenyl]anthracene
CID 58402256
N-phenyl-N-[4-(2-phenylethenyl)phenyl]chrysen-6-amine
CID 76589956

Frequently Asked Questions

What is the IUPAC name of 4,11-bis(2-phenylethenyl)hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene?
The IUPAC name of 4,11-bis(2-phenylethenyl)hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene (CID 76653841) is 4,11-bis(2-phenylethenyl)hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene.
What is the SMILES notation for 4,11-bis(2-phenylethenyl)hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene?
The canonical SMILES for 4,11-bis(2-phenylethenyl)hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene is C(=Cc1ccc2c3ccc(C=Cc4ccccc4)cc3c3c4ccccc4c4ccccc4c3c2c1)c1ccccc1.
What is the InChIKey of 4,11-bis(2-phenylethenyl)hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene?
The InChIKey is KYYCQTOKUFVZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28/c1-3-11-29(12-4-1)19-21-31-23-25-35-36-26-24-32(22-20-30-13-5-2-6-14-30)28-40(36)42-38-18-10-8-16-34(38)33-15-7-9-17-37(33)41(42)39(35)27-31/h1-28H.
What are the key properties of 4,11-bis(2-phenylethenyl)hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene?
4,11-bis(2-phenylethenyl)hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene has a molecular weight of 532.69 g/mol, XLogP of 11.79, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,11-bis(2-phenylethenyl)hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene is sourced from PubChem (CID 76653841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).