5,14-bis(2-naphthalen-2-ylethyl)-4,13-dithiapentacyclo[9.7.0.02,10.03,7.012,16]octadeca-1(11),2(10),3(7),5,8,12(16),14,17-octaene

C40H28S2 — CID 168727378

IUPAC5,14-bis(2-naphthalen-2-ylethyl)-4,13-dithiapentacyclo[9.7.0.02,10.03,7.012,16]octadeca-1(11),2(10),3(7),5,8,12(16),14,17-octaene
SMILESc1ccc2cc(CCc3cc4ccc5c(c4s3)-c3ccc4cc(CCc6ccc7ccccc7c6)sc4c3-5)ccc2c1
InChIInChI=1S/C40H28S2/c1-3-7-29-21-25(9-13-27(29)5-1)11-17-33-23-31-15-19-35-37(39(31)41-33)36-20-16-32-24-34(42-40(32)38(35)36)18-12-26-10-14-28-6-2-4-8-30(28)22-26/h1-10,13-16,19-24H,11-12,17-18H2
InChIKeyRADOJCCRZCEKKE-UHFFFAOYSA-N
MW572.80 g/mol
LogP11.64
Rot. Bonds6

About 5,14-bis(2-naphthalen-2-ylethyl)-4,13-dithiapentacyclo[9.7.0.02,10.03,7.012,16]octadeca-1(11),2(10),3(7),5,8,12(16),14,17-octaene

5,14-bis(2-naphthalen-2-ylethyl)-4,13-dithiapentacyclo[9.7.0.02,10.03,7.012,16]octadeca-1(11),2(10),3(7),5,8,12(16),14,17-octaene (PubChem CID 168727378) has the molecular formula C40H28S2 and a molecular weight of 572.80 g/mol. Its IUPAC name is 5,14-bis(2-naphthalen-2-ylethyl)-4,13-dithiapentacyclo[9.7.0.02,10.03,7.012,16]octadeca-1(11),2(10),3(7),5,8,12(16),14,17-octaene.

Molecular Properties

Compound Name5,14-bis(2-naphthalen-2-ylethyl)-4,13-dithiapentacyclo[9.7.0.02,10.03,7.012,16]octadeca-1(11),2(10),3(7),5,8,12(16),14,17-octaene
PubChem CID168727378
Molecular FormulaC40H28S2
Molecular Weight572.80 g/mol
Exact Mass572.16
IUPAC Name5,14-bis(2-naphthalen-2-ylethyl)-4,13-dithiapentacyclo[9.7.0.02,10.03,7.012,16]octadeca-1(11),2(10),3(7),5,8,12(16),14,17-octaene
SMILESc1ccc2cc(CCc3cc4ccc5c(c4s3)-c3ccc4cc(CCc6ccc7ccccc7c6)sc4c3-5)ccc2c1
InChIInChI=1S/C40H28S2/c1-3-7-29-21-25(9-13-27(29)5-1)11-17-33-23-31-15-19-35-37(39(31)41-33)36-20-16-32-24-34(42-40(32)38(35)36)18-12-26-10-14-28-6-2-4-8-30(28)22-26/h1-10,13-16,19-24H,11-12,17-18H2
InChIKeyRADOJCCRZCEKKE-UHFFFAOYSA-N
XLogP11.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.80
LogP ≤ 511.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5,14-bis(2-naphthalen-2-ylethyl)-4,13-dithiapentacyclo[9.7.0.02,10.03,7.012,16]octadeca-1(11),2(10),3(7),5,8,12(16),14,17-octaene with MolForge

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Related Compounds

5,14-bis[2-(4-butylphenyl)ethyl]-4,13-dithiapentacyclo[9.7.0.02,10.03,7.012,16]octadeca-1(11),2(10),3(7),5,8,12(16),14,17-octaene
CID 168727261
2-(11-naphthalen-2-ylundecyl)naphthalene
CID 86035863
CID 57459119
CID 57459119
3,5-bis(2-naphthalen-2-ylethyl)phenol
CID 171715370
2-(naphthalen-2-ylmethyl)naphthalene
CID 14123480
2-(hydroxymethyl)naphtho[2,3-g][1]benzothiole-6,11-dione
CID 12996590
3-naphthalen-2-ylpropanenitrile
CID 13308301
2-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-naphthalen-2-ylbutanoic acid
CID 70339310
10-naphthalen-2-yldecanoic acid
CID 21478009
N-methyl-3-naphthalen-2-ylpropanamide
CID 47293107
ethane;5-naphthalen-2-ylpentan-2-one
CID 177221326
2-benzylnaphthalene
CID 11948

Frequently Asked Questions

What is the IUPAC name of 5,14-bis(2-naphthalen-2-ylethyl)-4,13-dithiapentacyclo[9.7.0.02,10.03,7.012,16]octadeca-1(11),2(10),3(7),5,8,12(16),14,17-octaene?
The IUPAC name of 5,14-bis(2-naphthalen-2-ylethyl)-4,13-dithiapentacyclo[9.7.0.02,10.03,7.012,16]octadeca-1(11),2(10),3(7),5,8,12(16),14,17-octaene (CID 168727378) is 5,14-bis(2-naphthalen-2-ylethyl)-4,13-dithiapentacyclo[9.7.0.02,10.03,7.012,16]octadeca-1(11),2(10),3(7),5,8,12(16),14,17-octaene.
What is the SMILES notation for 5,14-bis(2-naphthalen-2-ylethyl)-4,13-dithiapentacyclo[9.7.0.02,10.03,7.012,16]octadeca-1(11),2(10),3(7),5,8,12(16),14,17-octaene?
The canonical SMILES for 5,14-bis(2-naphthalen-2-ylethyl)-4,13-dithiapentacyclo[9.7.0.02,10.03,7.012,16]octadeca-1(11),2(10),3(7),5,8,12(16),14,17-octaene is c1ccc2cc(CCc3cc4ccc5c(c4s3)-c3ccc4cc(CCc6ccc7ccccc7c6)sc4c3-5)ccc2c1.
What is the InChIKey of 5,14-bis(2-naphthalen-2-ylethyl)-4,13-dithiapentacyclo[9.7.0.02,10.03,7.012,16]octadeca-1(11),2(10),3(7),5,8,12(16),14,17-octaene?
The InChIKey is RADOJCCRZCEKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H28S2/c1-3-7-29-21-25(9-13-27(29)5-1)11-17-33-23-31-15-19-35-37(39(31)41-33)36-20-16-32-24-34(42-40(32)38(35)36)18-12-26-10-14-28-6-2-4-8-30(28)22-26/h1-10,13-16,19-24H,11-12,17-18H2.
What are the key properties of 5,14-bis(2-naphthalen-2-ylethyl)-4,13-dithiapentacyclo[9.7.0.02,10.03,7.012,16]octadeca-1(11),2(10),3(7),5,8,12(16),14,17-octaene?
5,14-bis(2-naphthalen-2-ylethyl)-4,13-dithiapentacyclo[9.7.0.02,10.03,7.012,16]octadeca-1(11),2(10),3(7),5,8,12(16),14,17-octaene has a molecular weight of 572.80 g/mol, XLogP of 11.64, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,14-bis(2-naphthalen-2-ylethyl)-4,13-dithiapentacyclo[9.7.0.02,10.03,7.012,16]octadeca-1(11),2(10),3(7),5,8,12(16),14,17-octaene is sourced from PubChem (CID 168727378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).