2-[1-[2-(2-thiophen-2-yl-1H-cyclopenta[c]phenanthren-1-yl)propan-2-yl]-1H-cyclopenta[c]phenanthren-2-yl]thiophene

C45H32S2 — CID 139962753

IUPAC2-[1-[2-(2-thiophen-2-yl-1H-cyclopenta[c]phenanthren-1-yl)propan-2-yl]-1H-cyclopenta[c]phenanthren-2-yl]thiophene
SMILESCC(C)(C1C(c2cccs2)=Cc2ccc3ccc4ccccc4c3c21)C1C(c2cccs2)=Cc2ccc3ccc4ccccc4c3c21
InChIInChI=1S/C45H32S2/c1-45(2,43-35(37-13-7-23-46-37)25-31-21-19-29-17-15-27-9-3-5-11-33(27)39(29)41(31)43)44-36(38-14-8-24-47-38)26-32-22-20-30-18-16-28-10-4-6-12-34(28)40(30)42(32)44/h3-26,43-44H,1-2H3
InChIKeyRQEDDYLIHCPOPK-UHFFFAOYSA-N
MW636.89 g/mol
LogP13.42
Rot. Bonds4

About 2-[1-[2-(2-thiophen-2-yl-1H-cyclopenta[c]phenanthren-1-yl)propan-2-yl]-1H-cyclopenta[c]phenanthren-2-yl]thiophene

2-[1-[2-(2-thiophen-2-yl-1H-cyclopenta[c]phenanthren-1-yl)propan-2-yl]-1H-cyclopenta[c]phenanthren-2-yl]thiophene (PubChem CID 139962753) has the molecular formula C45H32S2 and a molecular weight of 636.89 g/mol. Its IUPAC name is 2-[1-[2-(2-thiophen-2-yl-1H-cyclopenta[c]phenanthren-1-yl)propan-2-yl]-1H-cyclopenta[c]phenanthren-2-yl]thiophene.

Molecular Properties

Compound Name2-[1-[2-(2-thiophen-2-yl-1H-cyclopenta[c]phenanthren-1-yl)propan-2-yl]-1H-cyclopenta[c]phenanthren-2-yl]thiophene
PubChem CID139962753
Molecular FormulaC45H32S2
Molecular Weight636.89 g/mol
Exact Mass636.19
IUPAC Name2-[1-[2-(2-thiophen-2-yl-1H-cyclopenta[c]phenanthren-1-yl)propan-2-yl]-1H-cyclopenta[c]phenanthren-2-yl]thiophene
SMILESCC(C)(C1C(c2cccs2)=Cc2ccc3ccc4ccccc4c3c21)C1C(c2cccs2)=Cc2ccc3ccc4ccccc4c3c21
InChIInChI=1S/C45H32S2/c1-45(2,43-35(37-13-7-23-46-37)25-31-21-19-29-17-15-27-9-3-5-11-33(27)39(29)41(31)43)44-36(38-14-8-24-47-38)26-32-22-20-30-18-16-28-10-4-6-12-34(28)40(30)42(32)44/h3-26,43-44H,1-2H3
InChIKeyRQEDDYLIHCPOPK-UHFFFAOYSA-N
XLogP13.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.89
LogP ≤ 513.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-phenyl-1-[2-(2-phenyl-1H-cyclopenta[c]phenanthren-1-yl)propan-2-yl]-1H-cyclopenta[c]phenanthrene
CID 139962725
2-[1-[2-[2-(furan-2-yl)-1H-cyclopenta[c]phenanthren-1-yl]propan-2-yl]-1H-cyclopenta[c]phenanthren-2-yl]furan
CID 139962742
2-[1-(2-thiophen-2-ylnaphthalen-1-yl)naphthalen-2-yl]thiophene
CID 71444357
benzo[c]phenanthrene;tris(triphenylene)
CID 157372160
4-thiophen-2-yl-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene
CID 175100091
2-(4-thiophen-2-ylnaphthalen-1-yl)thiophene
CID 824513
2-benzo[a]anthracen-1-ylthiophene
CID 134811682
2-(10-naphthalen-1-ylanthracen-9-yl)thiophene
CID 89341887
2-thiophen-2-yl-3H-benzo[e]indole
CID 131886269
(3-thiophen-2-ylisoquinolin-1-yl)hydrazine
CID 119085094
2-methyl-1-[(2R,3R)-3-(2-methyl-1H-cyclopenta[a]naphthalen-1-yl)butan-2-yl]-1H-cyclopenta[a]naphthalene
CID 11069712
1-[2-(2-hydroxynaphthalen-1-yl)propan-2-yl]naphthalen-2-ol
CID 13354439

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(2-thiophen-2-yl-1H-cyclopenta[c]phenanthren-1-yl)propan-2-yl]-1H-cyclopenta[c]phenanthren-2-yl]thiophene?
The IUPAC name of 2-[1-[2-(2-thiophen-2-yl-1H-cyclopenta[c]phenanthren-1-yl)propan-2-yl]-1H-cyclopenta[c]phenanthren-2-yl]thiophene (CID 139962753) is 2-[1-[2-(2-thiophen-2-yl-1H-cyclopenta[c]phenanthren-1-yl)propan-2-yl]-1H-cyclopenta[c]phenanthren-2-yl]thiophene.
What is the SMILES notation for 2-[1-[2-(2-thiophen-2-yl-1H-cyclopenta[c]phenanthren-1-yl)propan-2-yl]-1H-cyclopenta[c]phenanthren-2-yl]thiophene?
The canonical SMILES for 2-[1-[2-(2-thiophen-2-yl-1H-cyclopenta[c]phenanthren-1-yl)propan-2-yl]-1H-cyclopenta[c]phenanthren-2-yl]thiophene is CC(C)(C1C(c2cccs2)=Cc2ccc3ccc4ccccc4c3c21)C1C(c2cccs2)=Cc2ccc3ccc4ccccc4c3c21.
What is the InChIKey of 2-[1-[2-(2-thiophen-2-yl-1H-cyclopenta[c]phenanthren-1-yl)propan-2-yl]-1H-cyclopenta[c]phenanthren-2-yl]thiophene?
The InChIKey is RQEDDYLIHCPOPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H32S2/c1-45(2,43-35(37-13-7-23-46-37)25-31-21-19-29-17-15-27-9-3-5-11-33(27)39(29)41(31)43)44-36(38-14-8-24-47-38)26-32-22-20-30-18-16-28-10-4-6-12-34(28)40(30)42(32)44/h3-26,43-44H,1-2H3.
What are the key properties of 2-[1-[2-(2-thiophen-2-yl-1H-cyclopenta[c]phenanthren-1-yl)propan-2-yl]-1H-cyclopenta[c]phenanthren-2-yl]thiophene?
2-[1-[2-(2-thiophen-2-yl-1H-cyclopenta[c]phenanthren-1-yl)propan-2-yl]-1H-cyclopenta[c]phenanthren-2-yl]thiophene has a molecular weight of 636.89 g/mol, XLogP of 13.42, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(2-thiophen-2-yl-1H-cyclopenta[c]phenanthren-1-yl)propan-2-yl]-1H-cyclopenta[c]phenanthren-2-yl]thiophene is sourced from PubChem (CID 139962753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).