6,6,9,18,18-pentamethyl-3-(2-naphthalen-1-ylethynyl)pentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaene

C35H28 — CID 123850710

IUPAC6,6,9,18,18-pentamethyl-3-(2-naphthalen-1-ylethynyl)pentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaene
SMILESCc1cc2c3c4c(cccc14)C(C)(C)c1cc(C#Cc4cccc5ccccc45)cc(c1-3)C2(C)C
InChIInChI=1S/C35H28/c1-21-18-28-33-31-25(21)14-9-15-27(31)34(2,3)29-19-22(20-30(32(29)33)35(28,4)5)16-17-24-12-8-11-23-10-6-7-13-26(23)24/h6-15,18-20H,1-5H3
InChIKeyCZXGAXIOLSFBTL-UHFFFAOYSA-N
MW448.61 g/mol
LogP8.65
Rot. Bonds

About 6,6,9,18,18-pentamethyl-3-(2-naphthalen-1-ylethynyl)pentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaene

6,6,9,18,18-pentamethyl-3-(2-naphthalen-1-ylethynyl)pentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaene (PubChem CID 123850710) has the molecular formula C35H28 and a molecular weight of 448.61 g/mol. Its IUPAC name is 6,6,9,18,18-pentamethyl-3-(2-naphthalen-1-ylethynyl)pentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaene.

Molecular Properties

Compound Name6,6,9,18,18-pentamethyl-3-(2-naphthalen-1-ylethynyl)pentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaene
PubChem CID123850710
Molecular FormulaC35H28
Molecular Weight448.61 g/mol
Exact Mass448.22
IUPAC Name6,6,9,18,18-pentamethyl-3-(2-naphthalen-1-ylethynyl)pentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaene
SMILESCc1cc2c3c4c(cccc14)C(C)(C)c1cc(C#Cc4cccc5ccccc45)cc(c1-3)C2(C)C
InChIInChI=1S/C35H28/c1-21-18-28-33-31-25(21)14-9-15-27(31)34(2,3)29-19-22(20-30(32(29)33)35(28,4)5)16-17-24-12-8-11-23-10-6-7-13-26(23)24/h6-15,18-20H,1-5H3
InChIKeyCZXGAXIOLSFBTL-UHFFFAOYSA-N
XLogP8.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.61
LogP ≤ 58.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 6,6,9,18,18-pentamethyl-3-(2-naphthalen-1-ylethynyl)pentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaene with MolForge

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Related Compounds

6,6,9,18,18-pentamethyl-3-[2-(4-phenylphenyl)ethynyl]pentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaene
CID 140586346
1-methyl-2,5-bis(6,6,9,18,18-pentamethyl-3-pentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaenyl)pyrrole
CID 134271462
19-[5,5-dimethyl-4-(6,6,9,18,18-pentamethyl-3-pentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaenyl)cyclopenta-1,3-dien-1-yl]-12,12,22,22-tetramethylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene
CID 145158287
2-methoxy-1,1,3,3-tetramethyl-5-(2-naphthalen-1-ylethynyl)isoindole
CID 102478703
1-[2-(3-fluorophenyl)ethynyl]naphthalene
CID 171990074
N,N-diethyl-4-(2-naphthalen-1-ylethynyl)aniline
CID 118606008
2,3,6,7-tetrakis(2-naphthalen-1-ylethynyl)naphthalene
CID 177465758
12,12,22,22-tetramethyl-19-[2-[4-(4-methylnaphthalen-1-yl)naphthalen-1-yl]ethynyl]hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene
CID 123564462
12,12,22,22-tetramethyl-19-[3-methyl-4-(6,6,9,18,18-pentamethyl-3-pentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaenyl)cyclopenta-1,4-dien-1-yl]hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene
CID 145158276
9-(12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-12,12,15-trimethylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 58479668
N-[4-[4-[2,2-bis(4-tert-butylphenyl)ethyl]phenyl]phenyl]-N-(4-tert-butylphenyl)-6,6,9,18,18-pentamethylpentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaen-3-amine
CID 143982085
triethyl(2-naphthalen-1-ylethynyl)silane
CID 102108205

Frequently Asked Questions

What is the IUPAC name of 6,6,9,18,18-pentamethyl-3-(2-naphthalen-1-ylethynyl)pentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaene?
The IUPAC name of 6,6,9,18,18-pentamethyl-3-(2-naphthalen-1-ylethynyl)pentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaene (CID 123850710) is 6,6,9,18,18-pentamethyl-3-(2-naphthalen-1-ylethynyl)pentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaene.
What is the SMILES notation for 6,6,9,18,18-pentamethyl-3-(2-naphthalen-1-ylethynyl)pentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaene?
The canonical SMILES for 6,6,9,18,18-pentamethyl-3-(2-naphthalen-1-ylethynyl)pentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaene is Cc1cc2c3c4c(cccc14)C(C)(C)c1cc(C#Cc4cccc5ccccc45)cc(c1-3)C2(C)C.
What is the InChIKey of 6,6,9,18,18-pentamethyl-3-(2-naphthalen-1-ylethynyl)pentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaene?
The InChIKey is CZXGAXIOLSFBTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28/c1-21-18-28-33-31-25(21)14-9-15-27(31)34(2,3)29-19-22(20-30(32(29)33)35(28,4)5)16-17-24-12-8-11-23-10-6-7-13-26(23)24/h6-15,18-20H,1-5H3.
What are the key properties of 6,6,9,18,18-pentamethyl-3-(2-naphthalen-1-ylethynyl)pentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaene?
6,6,9,18,18-pentamethyl-3-(2-naphthalen-1-ylethynyl)pentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaene has a molecular weight of 448.61 g/mol, XLogP of 8.65, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,9,18,18-pentamethyl-3-(2-naphthalen-1-ylethynyl)pentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaene is sourced from PubChem (CID 123850710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).