17-[bis(4-methylphenyl)methylidene]-16-cyclopenta-1,3-dien-1-ylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,18,20-decaene

C41H30 — CID 23078780

IUPAC17-[bis(4-methylphenyl)methylidene]-16-cyclopenta-1,3-dien-1-ylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,18,20-decaene
SMILESCc1ccc(C(c2ccc(C)cc2)=c2ccc3c(c2C2=CC=CC2)-c2c(c4ccccc4c4ccccc24)C=3)cc1
InChIInChI=1S/C41H30/c1-26-15-19-29(20-16-26)38(30-21-17-27(2)18-22-30)36-24-23-31-25-37-34-13-6-5-11-32(34)33-12-7-8-14-35(33)41(37)40(31)39(36)28-9-3-4-10-28/h3-9,11-25H,10H2,1-2H3
InChIKeyDKYRQALBRCEMOB-UHFFFAOYSA-N
MW522.69 g/mol
LogP9.01
Rot. Bonds3

About 17-[bis(4-methylphenyl)methylidene]-16-cyclopenta-1,3-dien-1-ylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,18,20-decaene

17-[bis(4-methylphenyl)methylidene]-16-cyclopenta-1,3-dien-1-ylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,18,20-decaene (PubChem CID 23078780) has the molecular formula C41H30 and a molecular weight of 522.69 g/mol. Its IUPAC name is 17-[bis(4-methylphenyl)methylidene]-16-cyclopenta-1,3-dien-1-ylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,18,20-decaene.

Molecular Properties

Compound Name17-[bis(4-methylphenyl)methylidene]-16-cyclopenta-1,3-dien-1-ylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,18,20-decaene
PubChem CID23078780
Molecular FormulaC41H30
Molecular Weight522.69 g/mol
Exact Mass522.23
IUPAC Name17-[bis(4-methylphenyl)methylidene]-16-cyclopenta-1,3-dien-1-ylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,18,20-decaene
SMILESCc1ccc(C(c2ccc(C)cc2)=c2ccc3c(c2C2=CC=CC2)-c2c(c4ccccc4c4ccccc24)C=3)cc1
InChIInChI=1S/C41H30/c1-26-15-19-29(20-16-26)38(30-21-17-27(2)18-22-30)36-24-23-31-25-37-34-13-6-5-11-32(34)33-12-7-8-14-35(33)41(37)40(31)39(36)28-9-3-4-10-28/h3-9,11-25H,10H2,1-2H3
InChIKeyDKYRQALBRCEMOB-UHFFFAOYSA-N
XLogP9.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.69
LogP ≤ 59.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 17-[bis(4-methylphenyl)methylidene]-16-cyclopenta-1,3-dien-1-ylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,18,20-decaene with MolForge

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Related Compounds

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6-benzhydrylidene-1-cyclopenta-1,3-dien-1-yl-2,3,4,5-tetrapropylfluorene
CID 173081286
1-cyclopenta-1,3-dien-1-yl-2,4-dimethylnaphthalene
CID 139838075
CID 87448347
CID 87448347
1-cyclopenta-1,3-dien-1-yl-4-methylbenzene;toluene
CID 144640126
1-cyclopenta-1,3-dien-1-ylcyclopenta-1,3-diene;dibenzothiophene
CID 174827544
1,2,3-tri(cyclopenta-1,3-dien-1-yl)triphenylene
CID 175106431
1,2-di(cyclopenta-1,3-dien-1-yl)-3-methylbenzene
CID 18328507
1,2-di(cyclopenta-1,3-dien-1-yl)naphthalene
CID 19892519
3-benzhydrylidene-1-cyclopenta-1,3-dien-1-yl-2,4-dipropylfluorene
CID 173157088
3,6-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-4-(dinaphthalen-1-ylmethylidene)-2,7-dimethylfluorene
CID 87922002
4-[bis(4-chlorophenyl)methylidene]-2,3,6,7-tetratert-butyl-1-cyclopenta-1,3-dien-1-ylfluorene
CID 87921993

Frequently Asked Questions

What is the IUPAC name of 17-[bis(4-methylphenyl)methylidene]-16-cyclopenta-1,3-dien-1-ylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,18,20-decaene?
The IUPAC name of 17-[bis(4-methylphenyl)methylidene]-16-cyclopenta-1,3-dien-1-ylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,18,20-decaene (CID 23078780) is 17-[bis(4-methylphenyl)methylidene]-16-cyclopenta-1,3-dien-1-ylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,18,20-decaene.
What is the SMILES notation for 17-[bis(4-methylphenyl)methylidene]-16-cyclopenta-1,3-dien-1-ylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,18,20-decaene?
The canonical SMILES for 17-[bis(4-methylphenyl)methylidene]-16-cyclopenta-1,3-dien-1-ylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,18,20-decaene is Cc1ccc(C(c2ccc(C)cc2)=c2ccc3c(c2C2=CC=CC2)-c2c(c4ccccc4c4ccccc24)C=3)cc1.
What is the InChIKey of 17-[bis(4-methylphenyl)methylidene]-16-cyclopenta-1,3-dien-1-ylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,18,20-decaene?
The InChIKey is DKYRQALBRCEMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H30/c1-26-15-19-29(20-16-26)38(30-21-17-27(2)18-22-30)36-24-23-31-25-37-34-13-6-5-11-32(34)33-12-7-8-14-35(33)41(37)40(31)39(36)28-9-3-4-10-28/h3-9,11-25H,10H2,1-2H3.
What are the key properties of 17-[bis(4-methylphenyl)methylidene]-16-cyclopenta-1,3-dien-1-ylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,18,20-decaene?
17-[bis(4-methylphenyl)methylidene]-16-cyclopenta-1,3-dien-1-ylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,18,20-decaene has a molecular weight of 522.69 g/mol, XLogP of 9.01, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 17-[bis(4-methylphenyl)methylidene]-16-cyclopenta-1,3-dien-1-ylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,18,20-decaene is sourced from PubChem (CID 23078780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).