3,7,10-triphenylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4(9),5,7,10,12,15,17,19,21-undecaene

C40H26 — CID 58453949

IUPAC3,7,10-triphenylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4(9),5,7,10,12,15,17,19,21-undecaene
SMILESc1ccc(-c2ccc3c(-c4ccccc4)c4c(ccc5c6ccccc6ccc54)c(-c4ccccc4)c3c2)cc1
InChIInChI=1S/C40H26/c1-4-12-27(13-5-1)31-21-23-35-37(26-31)38(29-15-6-2-7-16-29)36-25-24-33-32-19-11-10-14-28(32)20-22-34(33)40(36)39(35)30-17-8-3-9-18-30/h1-26H
InChIKeyQZABNTDWHIEIEA-UHFFFAOYSA-N
MW506.65 g/mol
LogP11.30
Rot. Bonds3

About 3,7,10-triphenylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4(9),5,7,10,12,15,17,19,21-undecaene

3,7,10-triphenylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4(9),5,7,10,12,15,17,19,21-undecaene (PubChem CID 58453949) has the molecular formula C40H26 and a molecular weight of 506.65 g/mol. Its IUPAC name is 3,7,10-triphenylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4(9),5,7,10,12,15,17,19,21-undecaene.

Molecular Properties

Compound Name3,7,10-triphenylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4(9),5,7,10,12,15,17,19,21-undecaene
PubChem CID58453949
Molecular FormulaC40H26
Molecular Weight506.65 g/mol
Exact Mass506.20
IUPAC Name3,7,10-triphenylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4(9),5,7,10,12,15,17,19,21-undecaene
SMILESc1ccc(-c2ccc3c(-c4ccccc4)c4c(ccc5c6ccccc6ccc54)c(-c4ccccc4)c3c2)cc1
InChIInChI=1S/C40H26/c1-4-12-27(13-5-1)31-21-23-35-37(26-31)38(29-15-6-2-7-16-29)36-25-24-33-32-19-11-10-14-28(32)20-22-34(33)40(36)39(35)30-17-8-3-9-18-30/h1-26H
InChIKeyQZABNTDWHIEIEA-UHFFFAOYSA-N
XLogP11.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.65
LogP ≤ 511.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 3,7,10-triphenylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4(9),5,7,10,12,15,17,19,21-undecaene with MolForge

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Related Compounds

12-(4-naphthalen-2-ylphenyl)-7,10-diphenylbenzo[a]anthracene
CID 140792268
16-(12-phenylbenzo[a]anthracen-7-yl)hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaene
CID 167411794
10-naphthalen-1-yl-12-phenyl-7-(3-phenylphenyl)benzo[a]anthracene
CID 140792247
7-(9,10-diphenylphenanthren-3-yl)-12-naphthalen-2-ylbenzo[a]anthracene
CID 59629514
3-chrysen-3-yl-9-phenylchrysene
CID 140818401
9,10-bis(4-phenylphenyl)anthracene;10-naphthalen-2-yl-7,12-bis(4-phenylphenyl)benzo[a]anthracene;10-naphthalen-1-yl-7,12-dinaphthalen-2-ylbenzo[a]anthracene;10-phenyl-7,12-bis(4-phenylphenyl)benzo[a]anthracene;7,10,12-trinaphthalen-2-ylbenzo[a]anthracene
CID 160634464
7-tert-butyl-3,10-dinaphthalen-2-ylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4(9),5,7,10,12,15,17,19,21-undecaene;18-tert-butyl-3,10-dinaphthalen-2-ylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene;7-tert-butyl-3,10-dinaphthalen-2-yl-18-phenylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4(9),5,7,10,12,15(20),16,18,21-undecaene
CID 157104770
7-naphthalen-2-yl-12-(4-naphthalen-2-ylphenyl)benzo[a]anthracene
CID 58535897
9-phenanthren-9-yl-2-phenyl-10-(4-phenylphenyl)anthracene
CID 58323135
2,7-bis(9,10-dinaphthalen-2-ylanthracen-2-yl)triphenylene;2,7-bis(9,10-diphenylanthracen-2-yl)triphenylene;2-[4-[4-(9,10-diphenylanthracen-2-yl)phenyl]phenyl]triphenylene
CID 160662323
9,10-bis(4-phenanthren-9-ylphenyl)-2-phenylanthracene
CID 58323001
10-naphthalen-2-yl-2-(4-naphthalen-2-ylphenyl)-9-phenylanthracene
CID 166566465

Frequently Asked Questions

What is the IUPAC name of 3,7,10-triphenylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4(9),5,7,10,12,15,17,19,21-undecaene?
The IUPAC name of 3,7,10-triphenylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4(9),5,7,10,12,15,17,19,21-undecaene (CID 58453949) is 3,7,10-triphenylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4(9),5,7,10,12,15,17,19,21-undecaene.
What is the SMILES notation for 3,7,10-triphenylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4(9),5,7,10,12,15,17,19,21-undecaene?
The canonical SMILES for 3,7,10-triphenylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4(9),5,7,10,12,15,17,19,21-undecaene is c1ccc(-c2ccc3c(-c4ccccc4)c4c(ccc5c6ccccc6ccc54)c(-c4ccccc4)c3c2)cc1.
What is the InChIKey of 3,7,10-triphenylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4(9),5,7,10,12,15,17,19,21-undecaene?
The InChIKey is QZABNTDWHIEIEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26/c1-4-12-27(13-5-1)31-21-23-35-37(26-31)38(29-15-6-2-7-16-29)36-25-24-33-32-19-11-10-14-28(32)20-22-34(33)40(36)39(35)30-17-8-3-9-18-30/h1-26H.
What are the key properties of 3,7,10-triphenylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4(9),5,7,10,12,15,17,19,21-undecaene?
3,7,10-triphenylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4(9),5,7,10,12,15,17,19,21-undecaene has a molecular weight of 506.65 g/mol, XLogP of 11.30, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,10-triphenylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4(9),5,7,10,12,15,17,19,21-undecaene is sourced from PubChem (CID 58453949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).