5-[(1Z,3E)-1-(3-benzo[c]phenanthren-6-ylphenyl)-1-iodohexa-1,3,5-trien-3-yl]benzo[c]phenanthrene

C48H31I — CID 89037587

IUPAC5-[(1Z,3E)-1-(3-benzo[c]phenanthren-6-ylphenyl)-1-iodohexa-1,3,5-trien-3-yl]benzo[c]phenanthrene
SMILESC=C/C=C(\C=C(/I)c1cccc(-c2cc3ccccc3c3c2ccc2ccccc23)c1)c1cc2ccc3ccccc3c2c2ccccc12
InChIInChI=1S/C48H31I/c1-2-12-33(44-29-37-24-23-31-13-3-6-18-38(31)47(37)42-22-10-9-21-41(42)44)30-46(49)36-17-11-16-34(27-36)45-28-35-15-5-8-20-40(35)48-39-19-7-4-14-32(39)25-26-43(45)48/h2-30H,1H2/b33-12+,46-30-
InChIKeyYYWDUPOWJJCWQY-QRKYUPBYSA-N
MW734.68 g/mol
LogP14.32
Rot. Bonds5

About 5-[(1Z,3E)-1-(3-benzo[c]phenanthren-6-ylphenyl)-1-iodohexa-1,3,5-trien-3-yl]benzo[c]phenanthrene

5-[(1Z,3E)-1-(3-benzo[c]phenanthren-6-ylphenyl)-1-iodohexa-1,3,5-trien-3-yl]benzo[c]phenanthrene (PubChem CID 89037587) has the molecular formula C48H31I and a molecular weight of 734.68 g/mol. Its IUPAC name is 5-[(1Z,3E)-1-(3-benzo[c]phenanthren-6-ylphenyl)-1-iodohexa-1,3,5-trien-3-yl]benzo[c]phenanthrene.

Molecular Properties

Compound Name5-[(1Z,3E)-1-(3-benzo[c]phenanthren-6-ylphenyl)-1-iodohexa-1,3,5-trien-3-yl]benzo[c]phenanthrene
PubChem CID89037587
Molecular FormulaC48H31I
Molecular Weight734.68 g/mol
Exact Mass734.15
IUPAC Name5-[(1Z,3E)-1-(3-benzo[c]phenanthren-6-ylphenyl)-1-iodohexa-1,3,5-trien-3-yl]benzo[c]phenanthrene
SMILESC=C/C=C(\C=C(/I)c1cccc(-c2cc3ccccc3c3c2ccc2ccccc23)c1)c1cc2ccc3ccccc3c2c2ccccc12
InChIInChI=1S/C48H31I/c1-2-12-33(44-29-37-24-23-31-13-3-6-18-38(31)47(37)42-22-10-9-21-41(42)44)30-46(49)36-17-11-16-34(27-36)45-28-35-15-5-8-20-40(35)48-39-19-7-4-14-32(39)25-26-43(45)48/h2-30H,1H2/b33-12+,46-30-
InChIKeyYYWDUPOWJJCWQY-QRKYUPBYSA-N
XLogP14.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.68
LogP ≤ 514.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(2E)-3-[3-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)phenyl]penta-2,4-dien-1-imine
CID 144924949
2,7-bis(3-phenylphenyl)benzo[c]phenanthrene
CID 140710635
6-(10-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)-2,3-diphenylquinoxaline
CID 167087449
5-[6-(3-naphthalen-2-ylphenyl)naphthalen-2-yl]benzo[c]phenanthrene
CID 58037147
5-(7-benzo[c]phenanthren-5-ylnaphthalen-2-yl)benzo[c]phenanthrene
CID 123689290
8-naphthalen-2-yl-3-phenylbenzo[c]phenanthrene
CID 123277337
5-[7-(4-naphthalen-1-ylphenyl)phenanthren-2-yl]benzo[c]phenanthrene
CID 59638777
5-[3-(3-benzo[c]phenanthren-6-ylphenyl)phenyl]benzo[c]phenanthrene;5-[3-(4-naphthalen-2-ylphenyl)phenyl]benzo[c]phenanthrene;21-[3-[3-(21-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)phenyl]phenyl]pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene;21-[4-(4-phenanthren-9-ylnaphthalen-1-yl)naphthalen-1-yl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;5-[6-(3-phenanthren-9-ylphenyl)naphthalen-2-yl]benzo[c]phenanthrene
CID 162264958
9-(3-benzo[c]phenanthren-5-ylphenyl)-10-phenylanthracene-1,2,3,4,5,6,7,8-octol
CID 170600421
9-(3-benzo[c]phenanthren-5-ylphenyl)-10-(3-naphthalen-1-ylphenyl)anthracene-1,2,3,4,5,6,7,8-octol
CID 163934105
ethane;1-[(3E)-hexa-1,3,5-trien-3-yl]-3,6-diphenylpyrene
CID 143388632
6-naphthalen-1-ylbenzo[c]phenanthrene
CID 123608674

Frequently Asked Questions

What is the IUPAC name of 5-[(1Z,3E)-1-(3-benzo[c]phenanthren-6-ylphenyl)-1-iodohexa-1,3,5-trien-3-yl]benzo[c]phenanthrene?
The IUPAC name of 5-[(1Z,3E)-1-(3-benzo[c]phenanthren-6-ylphenyl)-1-iodohexa-1,3,5-trien-3-yl]benzo[c]phenanthrene (CID 89037587) is 5-[(1Z,3E)-1-(3-benzo[c]phenanthren-6-ylphenyl)-1-iodohexa-1,3,5-trien-3-yl]benzo[c]phenanthrene.
What is the SMILES notation for 5-[(1Z,3E)-1-(3-benzo[c]phenanthren-6-ylphenyl)-1-iodohexa-1,3,5-trien-3-yl]benzo[c]phenanthrene?
The canonical SMILES for 5-[(1Z,3E)-1-(3-benzo[c]phenanthren-6-ylphenyl)-1-iodohexa-1,3,5-trien-3-yl]benzo[c]phenanthrene is C=C/C=C(\C=C(/I)c1cccc(-c2cc3ccccc3c3c2ccc2ccccc23)c1)c1cc2ccc3ccccc3c2c2ccccc12.
What is the InChIKey of 5-[(1Z,3E)-1-(3-benzo[c]phenanthren-6-ylphenyl)-1-iodohexa-1,3,5-trien-3-yl]benzo[c]phenanthrene?
The InChIKey is YYWDUPOWJJCWQY-QRKYUPBYSA-N. The full InChI is InChI=1S/C48H31I/c1-2-12-33(44-29-37-24-23-31-13-3-6-18-38(31)47(37)42-22-10-9-21-41(42)44)30-46(49)36-17-11-16-34(27-36)45-28-35-15-5-8-20-40(35)48-39-19-7-4-14-32(39)25-26-43(45)48/h2-30H,1H2/b33-12+,46-30-.
What are the key properties of 5-[(1Z,3E)-1-(3-benzo[c]phenanthren-6-ylphenyl)-1-iodohexa-1,3,5-trien-3-yl]benzo[c]phenanthrene?
5-[(1Z,3E)-1-(3-benzo[c]phenanthren-6-ylphenyl)-1-iodohexa-1,3,5-trien-3-yl]benzo[c]phenanthrene has a molecular weight of 734.68 g/mol, XLogP of 14.32, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1Z,3E)-1-(3-benzo[c]phenanthren-6-ylphenyl)-1-iodohexa-1,3,5-trien-3-yl]benzo[c]phenanthrene is sourced from PubChem (CID 89037587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).