ethane;2-ethenyl-3,6-dimethyl-1,6-diphenylcyclohepta[b]pyrrole

C29H35N — CID 142357545

IUPACethane;2-ethenyl-3,6-dimethyl-1,6-diphenylcyclohepta[b]pyrrole
SMILESC=Cc1c(C)c2c(n1-c1ccccc1)C=CC(C)(c1ccccc1)C=C2.CC.CC
InChIInChI=1S/C25H23N.2C2H6/c1-4-23-19(2)22-15-17-25(3,20-11-7-5-8-12-20)18-16-24(22)26(23)21-13-9-6-10-14-21;2*1-2/h4-18H,1H2,2-3H3;2*1-2H3
InChIKeyHHUODNSKPBHDDD-UHFFFAOYSA-N
MW397.61 g/mol
LogP8.48
Rot. Bonds3

About ethane;2-ethenyl-3,6-dimethyl-1,6-diphenylcyclohepta[b]pyrrole

ethane;2-ethenyl-3,6-dimethyl-1,6-diphenylcyclohepta[b]pyrrole (PubChem CID 142357545) has the molecular formula C29H35N and a molecular weight of 397.61 g/mol. Its IUPAC name is ethane;2-ethenyl-3,6-dimethyl-1,6-diphenylcyclohepta[b]pyrrole.

Molecular Properties

Compound Nameethane;2-ethenyl-3,6-dimethyl-1,6-diphenylcyclohepta[b]pyrrole
PubChem CID142357545
Molecular FormulaC29H35N
Molecular Weight397.61 g/mol
Exact Mass397.28
IUPAC Nameethane;2-ethenyl-3,6-dimethyl-1,6-diphenylcyclohepta[b]pyrrole
SMILESC=Cc1c(C)c2c(n1-c1ccccc1)C=CC(C)(c1ccccc1)C=C2.CC.CC
InChIInChI=1S/C25H23N.2C2H6/c1-4-23-19(2)22-15-17-25(3,20-11-7-5-8-12-20)18-16-24(22)26(23)21-13-9-6-10-14-21;2*1-2/h4-18H,1H2,2-3H3;2*1-2H3
InChIKeyHHUODNSKPBHDDD-UHFFFAOYSA-N
XLogP8.48
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.61
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-ethenyl-3-methyl-1-phenyl-4,5-dihydroindole
CID 167566058
3,6-dimethyl-3,6-diphenylcyclohexa-1,4-diene
CID 618605
8-ethenyl-8-methyl-5-[9-(3-phenylphenyl)carbazol-3-yl]cyclohepta[b]indole
CID 139540524
ethane;2-ethenyl-1-phenyl-3-[(Z)-prop-1-enyl]indole
CID 176690298
4,5-bis(ethenyl)-2-[4-(4-methylphenyl)phenyl]-1-phenylimidazole
CID 143688558
8-methyl-8-(5-methyl-5-propan-2-ylcyclohepta-1,3,6-trien-1-yl)-5-phenyl-2,3-dihydrocyclohepta[b]indole
CID 167084456
2,2,5,5-tetramethyl-1-phenylpyrrole
CID 118934135
(2E,3Z)-3-[(Z)-but-2-enylidene]-6-methyl-2-[(E)-4-methylpent-2-enylidene]-6-(5-methyl-5-propan-2-ylcyclohepta-1,3,6-trien-1-yl)-1-phenylcyclohepta[b]pyrrole
CID 167084487
(4Z,5E)-2-ethenyl-4,5-di(ethylidene)-1-phenyl-3-prop-1-enylpyrrole
CID 144543415
(3Z,6Z)-13-methyl-2,8-dimethylidene-13-phenylspiro[bicyclo[8.5.0]pentadeca-1(10),3,6,11,14-pentaene-9,9'-fluorene]
CID 145331695
2,3-bis(ethenyl)-1-(4-methylphenyl)indole
CID 91187792
2-ethenyl-3-methyl-1-pyrimidin-2-ylindole
CID 134960562

Frequently Asked Questions

What is the IUPAC name of ethane;2-ethenyl-3,6-dimethyl-1,6-diphenylcyclohepta[b]pyrrole?
The IUPAC name of ethane;2-ethenyl-3,6-dimethyl-1,6-diphenylcyclohepta[b]pyrrole (CID 142357545) is ethane;2-ethenyl-3,6-dimethyl-1,6-diphenylcyclohepta[b]pyrrole.
What is the SMILES notation for ethane;2-ethenyl-3,6-dimethyl-1,6-diphenylcyclohepta[b]pyrrole?
The canonical SMILES for ethane;2-ethenyl-3,6-dimethyl-1,6-diphenylcyclohepta[b]pyrrole is C=Cc1c(C)c2c(n1-c1ccccc1)C=CC(C)(c1ccccc1)C=C2.CC.CC.
What is the InChIKey of ethane;2-ethenyl-3,6-dimethyl-1,6-diphenylcyclohepta[b]pyrrole?
The InChIKey is HHUODNSKPBHDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N.2C2H6/c1-4-23-19(2)22-15-17-25(3,20-11-7-5-8-12-20)18-16-24(22)26(23)21-13-9-6-10-14-21;2*1-2/h4-18H,1H2,2-3H3;2*1-2H3.
What are the key properties of ethane;2-ethenyl-3,6-dimethyl-1,6-diphenylcyclohepta[b]pyrrole?
ethane;2-ethenyl-3,6-dimethyl-1,6-diphenylcyclohepta[b]pyrrole has a molecular weight of 397.61 g/mol, XLogP of 8.48, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-ethenyl-3,6-dimethyl-1,6-diphenylcyclohepta[b]pyrrole is sourced from PubChem (CID 142357545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).