benzene;cyclohepta-1,3,5-triene;cyclohexa-1,4-diene;cyclohexane;bis(cyclopenta-1,3-diene);cyclopentane;cyclopentene;3,4-dihydro-2H-pyrrole;2H-pyrrole

C63H92N2 — CID 161157658

IUPACbenzene;cyclohepta-1,3,5-triene;cyclohexa-1,4-diene;cyclohexane;bis(cyclopenta-1,3-diene);cyclopentane;cyclopentene;3,4-dihydro-2H-pyrrole;2H-pyrrole
SMILESC1=CC=CCC=C1.C1=CCC=C1.C1=CCC=C1.C1=CCC=CC1.C1=CCCC1.C1=CCCC1.C1=CCCC1.C1=CCN=C1.C1=NCCC1.C1CCCC1.C1CCCCC1.c1ccccc1
InChIInChI=1S/C7H8.C6H12.C6H8.C6H6.C5H10.3C5H8.2C5H6.C4H7N.C4H5N/c1-2-4-6-7-5-3-1;3*1-2-4-6-5-3-1;8*1-2-4-5-3-1/h1-6H,7H2;1-6H2;1-2,5-6H,3-4H2;1-6H;1-5H2;3*1-2H,3-5H2;2*1-4H,5H2;3H,1-2,4H2;1-3H,4H2
InChIKeyUPMUXDNRCZBFQW-UHFFFAOYSA-N
MW877.44 g/mol
LogP19.59
Rot. Bonds

About benzene;cyclohepta-1,3,5-triene;cyclohexa-1,4-diene;cyclohexane;bis(cyclopenta-1,3-diene);cyclopentane;cyclopentene;3,4-dihydro-2H-pyrrole;2H-pyrrole

benzene;cyclohepta-1,3,5-triene;cyclohexa-1,4-diene;cyclohexane;bis(cyclopenta-1,3-diene);cyclopentane;cyclopentene;3,4-dihydro-2H-pyrrole;2H-pyrrole (PubChem CID 161157658) has the molecular formula C63H92N2 and a molecular weight of 877.44 g/mol. Its IUPAC name is benzene;cyclohepta-1,3,5-triene;cyclohexa-1,4-diene;cyclohexane;bis(cyclopenta-1,3-diene);cyclopentane;cyclopentene;3,4-dihydro-2H-pyrrole;2H-pyrrole.

Molecular Properties

Compound Namebenzene;cyclohepta-1,3,5-triene;cyclohexa-1,4-diene;cyclohexane;bis(cyclopenta-1,3-diene);cyclopentane;cyclopentene;3,4-dihydro-2H-pyrrole;2H-pyrrole
PubChem CID161157658
Molecular FormulaC63H92N2
Molecular Weight877.44 g/mol
Exact Mass876.73
IUPAC Namebenzene;cyclohepta-1,3,5-triene;cyclohexa-1,4-diene;cyclohexane;bis(cyclopenta-1,3-diene);cyclopentane;cyclopentene;3,4-dihydro-2H-pyrrole;2H-pyrrole
SMILESC1=CC=CCC=C1.C1=CCC=C1.C1=CCC=C1.C1=CCC=CC1.C1=CCCC1.C1=CCCC1.C1=CCCC1.C1=CCN=C1.C1=NCCC1.C1CCCC1.C1CCCCC1.c1ccccc1
InChIInChI=1S/C7H8.C6H12.C6H8.C6H6.C5H10.3C5H8.2C5H6.C4H7N.C4H5N/c1-2-4-6-7-5-3-1;3*1-2-4-6-5-3-1;8*1-2-4-5-3-1/h1-6H,7H2;1-6H2;1-2,5-6H,3-4H2;1-6H;1-5H2;3*1-2H,3-5H2;2*1-4H,5H2;3H,1-2,4H2;1-3H,4H2
InChIKeyUPMUXDNRCZBFQW-UHFFFAOYSA-N
XLogP19.59
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.44
LogP ≤ 519.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze benzene;cyclohepta-1,3,5-triene;cyclohexa-1,4-diene;cyclohexane;bis(cyclopenta-1,3-diene);cyclopentane;cyclopentene;3,4-dihydro-2H-pyrrole;2H-pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzene;cyclohepta-1,3,5-triene;cyclohexa-1,4-diene;cyclohexane;bis(cyclopenta-1,3-diene);cyclopentane;cyclopentene;3,4-dihydro-2H-pyrrole;2H-pyrrole?
The IUPAC name of benzene;cyclohepta-1,3,5-triene;cyclohexa-1,4-diene;cyclohexane;bis(cyclopenta-1,3-diene);cyclopentane;cyclopentene;3,4-dihydro-2H-pyrrole;2H-pyrrole (CID 161157658) is benzene;cyclohepta-1,3,5-triene;cyclohexa-1,4-diene;cyclohexane;bis(cyclopenta-1,3-diene);cyclopentane;cyclopentene;3,4-dihydro-2H-pyrrole;2H-pyrrole.
What is the SMILES notation for benzene;cyclohepta-1,3,5-triene;cyclohexa-1,4-diene;cyclohexane;bis(cyclopenta-1,3-diene);cyclopentane;cyclopentene;3,4-dihydro-2H-pyrrole;2H-pyrrole?
The canonical SMILES for benzene;cyclohepta-1,3,5-triene;cyclohexa-1,4-diene;cyclohexane;bis(cyclopenta-1,3-diene);cyclopentane;cyclopentene;3,4-dihydro-2H-pyrrole;2H-pyrrole is C1=CC=CCC=C1.C1=CCC=C1.C1=CCC=C1.C1=CCC=CC1.C1=CCCC1.C1=CCCC1.C1=CCCC1.C1=CCN=C1.C1=NCCC1.C1CCCC1.C1CCCCC1.c1ccccc1.
What is the InChIKey of benzene;cyclohepta-1,3,5-triene;cyclohexa-1,4-diene;cyclohexane;bis(cyclopenta-1,3-diene);cyclopentane;cyclopentene;3,4-dihydro-2H-pyrrole;2H-pyrrole?
The InChIKey is UPMUXDNRCZBFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8.C6H12.C6H8.C6H6.C5H10.3C5H8.2C5H6.C4H7N.C4H5N/c1-2-4-6-7-5-3-1;3*1-2-4-6-5-3-1;8*1-2-4-5-3-1/h1-6H,7H2;1-6H2;1-2,5-6H,3-4H2;1-6H;1-5H2;3*1-2H,3-5H2;2*1-4H,5H2;3H,1-2,4H2;1-3H,4H2.
What are the key properties of benzene;cyclohepta-1,3,5-triene;cyclohexa-1,4-diene;cyclohexane;bis(cyclopenta-1,3-diene);cyclopentane;cyclopentene;3,4-dihydro-2H-pyrrole;2H-pyrrole?
benzene;cyclohepta-1,3,5-triene;cyclohexa-1,4-diene;cyclohexane;bis(cyclopenta-1,3-diene);cyclopentane;cyclopentene;3,4-dihydro-2H-pyrrole;2H-pyrrole has a molecular weight of 877.44 g/mol, XLogP of 19.59, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;cyclohepta-1,3,5-triene;cyclohexa-1,4-diene;cyclohexane;bis(cyclopenta-1,3-diene);cyclopentane;cyclopentene;3,4-dihydro-2H-pyrrole;2H-pyrrole is sourced from PubChem (CID 161157658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).