cyclopenta-1,3-diene;furan;1H-indene;1H-indole;bis(1H-pyrrole);thiophene;toluene

C45H47N3OS — CID 160790001

IUPACcyclopenta-1,3-diene;furan;1H-indene;1H-indole;bis(1H-pyrrole);thiophene;toluene
SMILESC1=CCC=C1.C1=Cc2ccccc2C1.Cc1ccccc1.c1cc[nH]c1.c1cc[nH]c1.c1ccc2[nH]ccc2c1.c1ccoc1.c1ccsc1
InChIInChI=1S/C9H8.C8H7N.C7H8.C5H6.2C4H5N.C4H4O.C4H4S/c1-2-5-9-7-3-6-8(9)4-1;1-2-4-8-7(3-1)5-6-9-8;1-7-5-3-2-4-6-7;5*1-2-4-5-3-1/h1-6H,7H2;1-6,9H;2-6H,1H3;1-4H,5H2;2*1-5H;2*1-4H
InChIKeySBSBTZTWVPRTPI-UHFFFAOYSA-N
MW677.96 g/mol
LogP12.98
Rot. Bonds

About cyclopenta-1,3-diene;furan;1H-indene;1H-indole;bis(1H-pyrrole);thiophene;toluene

cyclopenta-1,3-diene;furan;1H-indene;1H-indole;bis(1H-pyrrole);thiophene;toluene (PubChem CID 160790001) has the molecular formula C45H47N3OS and a molecular weight of 677.96 g/mol. Its IUPAC name is cyclopenta-1,3-diene;furan;1H-indene;1H-indole;bis(1H-pyrrole);thiophene;toluene.

Molecular Properties

Compound Namecyclopenta-1,3-diene;furan;1H-indene;1H-indole;bis(1H-pyrrole);thiophene;toluene
PubChem CID160790001
Molecular FormulaC45H47N3OS
Molecular Weight677.96 g/mol
Exact Mass677.34
IUPAC Namecyclopenta-1,3-diene;furan;1H-indene;1H-indole;bis(1H-pyrrole);thiophene;toluene
SMILESC1=CCC=C1.C1=Cc2ccccc2C1.Cc1ccccc1.c1cc[nH]c1.c1cc[nH]c1.c1ccc2[nH]ccc2c1.c1ccoc1.c1ccsc1
InChIInChI=1S/C9H8.C8H7N.C7H8.C5H6.2C4H5N.C4H4O.C4H4S/c1-2-5-9-7-3-6-8(9)4-1;1-2-4-8-7(3-1)5-6-9-8;1-7-5-3-2-4-6-7;5*1-2-4-5-3-1/h1-6H,7H2;1-6,9H;2-6H,1H3;1-4H,5H2;2*1-5H;2*1-4H
InChIKeySBSBTZTWVPRTPI-UHFFFAOYSA-N
XLogP12.98
TPSA60.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.96
LogP ≤ 512.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;furan;1H-indene;1H-indole;bis(1H-pyrrole);thiophene;toluene?
The IUPAC name of cyclopenta-1,3-diene;furan;1H-indene;1H-indole;bis(1H-pyrrole);thiophene;toluene (CID 160790001) is cyclopenta-1,3-diene;furan;1H-indene;1H-indole;bis(1H-pyrrole);thiophene;toluene.
What is the SMILES notation for cyclopenta-1,3-diene;furan;1H-indene;1H-indole;bis(1H-pyrrole);thiophene;toluene?
The canonical SMILES for cyclopenta-1,3-diene;furan;1H-indene;1H-indole;bis(1H-pyrrole);thiophene;toluene is C1=CCC=C1.C1=Cc2ccccc2C1.Cc1ccccc1.c1cc[nH]c1.c1cc[nH]c1.c1ccc2[nH]ccc2c1.c1ccoc1.c1ccsc1.
What is the InChIKey of cyclopenta-1,3-diene;furan;1H-indene;1H-indole;bis(1H-pyrrole);thiophene;toluene?
The InChIKey is SBSBTZTWVPRTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8.C8H7N.C7H8.C5H6.2C4H5N.C4H4O.C4H4S/c1-2-5-9-7-3-6-8(9)4-1;1-2-4-8-7(3-1)5-6-9-8;1-7-5-3-2-4-6-7;5*1-2-4-5-3-1/h1-6H,7H2;1-6,9H;2-6H,1H3;1-4H,5H2;2*1-5H;2*1-4H.
What are the key properties of cyclopenta-1,3-diene;furan;1H-indene;1H-indole;bis(1H-pyrrole);thiophene;toluene?
cyclopenta-1,3-diene;furan;1H-indene;1H-indole;bis(1H-pyrrole);thiophene;toluene has a molecular weight of 677.96 g/mol, XLogP of 12.98, 0 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;furan;1H-indene;1H-indole;bis(1H-pyrrole);thiophene;toluene is sourced from PubChem (CID 160790001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).