2,12-bis(3,7-dimethyloctyl)-7,17-bis(5-methylthiophen-2-yl)pentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaene-6,16-dione

C50H58O2S2 — CID 121309416

IUPAC2,12-bis(3,7-dimethyloctyl)-7,17-bis(5-methylthiophen-2-yl)pentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaene-6,16-dione
SMILESCc1ccc(-c2cc3cc4c(CCC(C)CCCC(C)C)c5cc6c(=O)c(-c7ccc(C)s7)cc6cc5c(CCC(C)CCCC(C)C)c4cc3c2=O)s1
InChIInChI=1S/C50H58O2S2/c1-29(2)11-9-13-31(5)15-19-37-41-23-35-25-45(47-21-17-33(7)53-47)50(52)40(35)28-44(41)38(20-16-32(6)14-10-12-30(3)4)42-24-36-26-46(48-22-18-34(8)54-48)49(51)39(36)27-43(37)42/h17-18,21-32H,9-16,19-20H2,1-8H3
InChIKeyGUPVWJYGQUGDQE-UHFFFAOYSA-N
MW755.15 g/mol
LogP14.76
Rot. Bonds16

About 2,12-bis(3,7-dimethyloctyl)-7,17-bis(5-methylthiophen-2-yl)pentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaene-6,16-dione

2,12-bis(3,7-dimethyloctyl)-7,17-bis(5-methylthiophen-2-yl)pentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaene-6,16-dione (PubChem CID 121309416) has the molecular formula C50H58O2S2 and a molecular weight of 755.15 g/mol. Its IUPAC name is 2,12-bis(3,7-dimethyloctyl)-7,17-bis(5-methylthiophen-2-yl)pentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaene-6,16-dione.

Molecular Properties

Compound Name2,12-bis(3,7-dimethyloctyl)-7,17-bis(5-methylthiophen-2-yl)pentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaene-6,16-dione
PubChem CID121309416
Molecular FormulaC50H58O2S2
Molecular Weight755.15 g/mol
Exact Mass754.39
IUPAC Name2,12-bis(3,7-dimethyloctyl)-7,17-bis(5-methylthiophen-2-yl)pentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaene-6,16-dione
SMILESCc1ccc(-c2cc3cc4c(CCC(C)CCCC(C)C)c5cc6c(=O)c(-c7ccc(C)s7)cc6cc5c(CCC(C)CCCC(C)C)c4cc3c2=O)s1
InChIInChI=1S/C50H58O2S2/c1-29(2)11-9-13-31(5)15-19-37-41-23-35-25-45(47-21-17-33(7)53-47)50(52)40(35)28-44(41)38(20-16-32(6)14-10-12-30(3)4)42-24-36-26-46(48-22-18-34(8)54-48)49(51)39(36)27-43(37)42/h17-18,21-32H,9-16,19-20H2,1-8H3
InChIKeyGUPVWJYGQUGDQE-UHFFFAOYSA-N
XLogP14.76
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.15
LogP ≤ 514.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,12-bis(3,7-dimethyloctyl)-7,17-bis(5-methylthiophen-2-yl)pentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaene-6,16-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,12-bis(3,7-dimethyloctyl)-7,17-bis(5-methylthiophen-2-yl)pentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaene-6,16-dione?
The IUPAC name of 2,12-bis(3,7-dimethyloctyl)-7,17-bis(5-methylthiophen-2-yl)pentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaene-6,16-dione (CID 121309416) is 2,12-bis(3,7-dimethyloctyl)-7,17-bis(5-methylthiophen-2-yl)pentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaene-6,16-dione.
What is the SMILES notation for 2,12-bis(3,7-dimethyloctyl)-7,17-bis(5-methylthiophen-2-yl)pentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaene-6,16-dione?
The canonical SMILES for 2,12-bis(3,7-dimethyloctyl)-7,17-bis(5-methylthiophen-2-yl)pentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaene-6,16-dione is Cc1ccc(-c2cc3cc4c(CCC(C)CCCC(C)C)c5cc6c(=O)c(-c7ccc(C)s7)cc6cc5c(CCC(C)CCCC(C)C)c4cc3c2=O)s1.
What is the InChIKey of 2,12-bis(3,7-dimethyloctyl)-7,17-bis(5-methylthiophen-2-yl)pentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaene-6,16-dione?
The InChIKey is GUPVWJYGQUGDQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H58O2S2/c1-29(2)11-9-13-31(5)15-19-37-41-23-35-25-45(47-21-17-33(7)53-47)50(52)40(35)28-44(41)38(20-16-32(6)14-10-12-30(3)4)42-24-36-26-46(48-22-18-34(8)54-48)49(51)39(36)27-43(37)42/h17-18,21-32H,9-16,19-20H2,1-8H3.
What are the key properties of 2,12-bis(3,7-dimethyloctyl)-7,17-bis(5-methylthiophen-2-yl)pentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaene-6,16-dione?
2,12-bis(3,7-dimethyloctyl)-7,17-bis(5-methylthiophen-2-yl)pentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaene-6,16-dione has a molecular weight of 755.15 g/mol, XLogP of 14.76, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,12-bis(3,7-dimethyloctyl)-7,17-bis(5-methylthiophen-2-yl)pentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaene-6,16-dione is sourced from PubChem (CID 121309416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).