3-(6-phenanthren-3-ylphenanthren-2-yl)chrysene

C46H28 — CID 123221048

IUPAC3-(6-phenanthren-3-ylphenanthren-2-yl)chrysene
SMILESc1ccc2c(c1)ccc1ccc(-c3ccc4ccc5cc(-c6ccc7ccc8c9ccccc9ccc8c7c6)ccc5c4c3)cc12
InChIInChI=1S/C46H28/c1-3-7-39-30(6-1)19-24-43-42(39)23-20-33-13-15-35(28-46(33)43)34-21-22-41-38(25-34)18-14-32-12-17-37(27-45(32)41)36-16-11-31-10-9-29-5-2-4-8-40(29)44(31)26-36/h1-28H
InChIKeyHKPXWITWAOYTEX-UHFFFAOYSA-N
MW580.73 g/mol
LogP13.09
Rot. Bonds2

About 3-(6-phenanthren-3-ylphenanthren-2-yl)chrysene

3-(6-phenanthren-3-ylphenanthren-2-yl)chrysene (PubChem CID 123221048) has the molecular formula C46H28 and a molecular weight of 580.73 g/mol. Its IUPAC name is 3-(6-phenanthren-3-ylphenanthren-2-yl)chrysene.

Molecular Properties

Compound Name3-(6-phenanthren-3-ylphenanthren-2-yl)chrysene
PubChem CID123221048
Molecular FormulaC46H28
Molecular Weight580.73 g/mol
Exact Mass580.22
IUPAC Name3-(6-phenanthren-3-ylphenanthren-2-yl)chrysene
SMILESc1ccc2c(c1)ccc1ccc(-c3ccc4ccc5cc(-c6ccc7ccc8c9ccccc9ccc8c7c6)ccc5c4c3)cc12
InChIInChI=1S/C46H28/c1-3-7-39-30(6-1)19-24-43-42(39)23-20-33-13-15-35(28-46(33)43)34-21-22-41-38(25-34)18-14-32-12-17-37(27-45(32)41)36-16-11-31-10-9-29-5-2-4-8-40(29)44(31)26-36/h1-28H
InChIKeyHKPXWITWAOYTEX-UHFFFAOYSA-N
XLogP13.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.73
LogP ≤ 513.09
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

3-(7-phenanthren-2-ylphenanthren-2-yl)chrysene
CID 123286443
2,7-di(phenanthren-2-yl)triphenylene
CID 58160997
ethane;2-[6-(6-picen-2-ylnaphthalen-2-yl)naphthalen-2-yl]picene
CID 144660008
3-chrysen-3-yl-9-phenylchrysene
CID 140818401
2-naphthalen-2-ylphenanthrene
CID 90738367
heptacyclo[16.12.0.03,16.04,13.07,12.019,28.022,27]triaconta-1,3(16),4(13),5,7,9,11,14,17,19(28),20,22,24,26,29-pentadecaene
CID 6431039
octacyclo[16.16.0.02,15.04,13.07,12.019,32.022,31.023,28]tetratriaconta-1(18),2,4(13),5,7,9,11,14,16,19(32),20,22(31),23,25,27,29,33-heptadecaene
CID 173096286
9-benzo[a]anthracen-9-ylbenzo[a]anthracene
CID 123664298
heptacyclo[16.12.0.02,15.04,13.05,10.019,28.022,27]triaconta-1(18),2(15),3,5,7,9,11,13,16,19(28),20,22,24,26,29-pentadecaene
CID 21088016
2-naphthalen-2-yl-6,12-di(phenanthren-2-yl)chrysene
CID 58511683
3-(6-naphthalen-2-ylnaphthalen-2-yl)-9-phenylchrysene
CID 123868192
heptadecacyclo[59.3.1.12,6.113,17.118,22.129,33.134,38.145,49.150,54.05,10.09,14.021,26.025,30.037,42.041,46.053,58.057,62]doheptaconta-1(65),2(72),3,5,7,9,11,13,15,17(71),18(70),19,21,23,25,27,29,31,33(69),34(68),35,37,39,41,43,45,47,49(67),50(66),51,53,55,57,59,61,63-hexatriacontaene
CID 164669270

Frequently Asked Questions

What is the IUPAC name of 3-(6-phenanthren-3-ylphenanthren-2-yl)chrysene?
The IUPAC name of 3-(6-phenanthren-3-ylphenanthren-2-yl)chrysene (CID 123221048) is 3-(6-phenanthren-3-ylphenanthren-2-yl)chrysene.
What is the SMILES notation for 3-(6-phenanthren-3-ylphenanthren-2-yl)chrysene?
The canonical SMILES for 3-(6-phenanthren-3-ylphenanthren-2-yl)chrysene is c1ccc2c(c1)ccc1ccc(-c3ccc4ccc5cc(-c6ccc7ccc8c9ccccc9ccc8c7c6)ccc5c4c3)cc12.
What is the InChIKey of 3-(6-phenanthren-3-ylphenanthren-2-yl)chrysene?
The InChIKey is HKPXWITWAOYTEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28/c1-3-7-39-30(6-1)19-24-43-42(39)23-20-33-13-15-35(28-46(33)43)34-21-22-41-38(25-34)18-14-32-12-17-37(27-45(32)41)36-16-11-31-10-9-29-5-2-4-8-40(29)44(31)26-36/h1-28H.
What are the key properties of 3-(6-phenanthren-3-ylphenanthren-2-yl)chrysene?
3-(6-phenanthren-3-ylphenanthren-2-yl)chrysene has a molecular weight of 580.73 g/mol, XLogP of 13.09, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-phenanthren-3-ylphenanthren-2-yl)chrysene is sourced from PubChem (CID 123221048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).