4,6,10,12,16,18,22,24,25,26,27,28-dodecamethyl-5,17-bis(4-methylsulfanylphenyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene

C54H60S2 — CID 11735370

IUPAC4,6,10,12,16,18,22,24,25,26,27,28-dodecamethyl-5,17-bis(4-methylsulfanylphenyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene
SMILESCSc1ccc(-c2c(C)c3c(C)c(c2C)Cc2c(C)cc(C)c(c2C)Cc2c(C)c(c(C)c(-c4ccc(SC)cc4)c2C)Cc2c(C)cc(C)c(c2C)C3)cc1
InChIInChI=1S/C54H60S2/c1-29-23-30(2)46-26-50-36(8)52(40(12)54(38(50)10)42-17-21-44(56-14)22-18-42)28-48-32(4)24-31(3)47(34(48)6)27-51-35(7)49(25-45(29)33(46)5)37(9)53(39(51)11)41-15-19-43(55-13)20-16-41/h15-24H,25-28H2,1-14H3
InChIKeyAFFMRCHRKVXVBR-UHFFFAOYSA-N
MW773.21 g/mol
LogP14.84
Rot. Bonds4

About 4,6,10,12,16,18,22,24,25,26,27,28-dodecamethyl-5,17-bis(4-methylsulfanylphenyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene

4,6,10,12,16,18,22,24,25,26,27,28-dodecamethyl-5,17-bis(4-methylsulfanylphenyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene (PubChem CID 11735370) has the molecular formula C54H60S2 and a molecular weight of 773.21 g/mol. Its IUPAC name is 4,6,10,12,16,18,22,24,25,26,27,28-dodecamethyl-5,17-bis(4-methylsulfanylphenyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene.

Molecular Properties

Compound Name4,6,10,12,16,18,22,24,25,26,27,28-dodecamethyl-5,17-bis(4-methylsulfanylphenyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene
PubChem CID11735370
Molecular FormulaC54H60S2
Molecular Weight773.21 g/mol
Exact Mass772.41
IUPAC Name4,6,10,12,16,18,22,24,25,26,27,28-dodecamethyl-5,17-bis(4-methylsulfanylphenyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene
SMILESCSc1ccc(-c2c(C)c3c(C)c(c2C)Cc2c(C)cc(C)c(c2C)Cc2c(C)c(c(C)c(-c4ccc(SC)cc4)c2C)Cc2c(C)cc(C)c(c2C)C3)cc1
InChIInChI=1S/C54H60S2/c1-29-23-30(2)46-26-50-36(8)52(40(12)54(38(50)10)42-17-21-44(56-14)22-18-42)28-48-32(4)24-31(3)47(34(48)6)27-51-35(7)49(25-45(29)33(46)5)37(9)53(39(51)11)41-15-19-43(55-13)20-16-41/h15-24H,25-28H2,1-14H3
InChIKeyAFFMRCHRKVXVBR-UHFFFAOYSA-N
XLogP14.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.21
LogP ≤ 514.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4,6,10,12,16,18,22,24,25,26,27,28-dodecamethyl-5,17-bis(4-methylsulfanylphenyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,6,10,12,16,18,22,24,25,26,27,28-dodecamethyl-5,17-bis(4-methylsulfanylphenyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene?
The IUPAC name of 4,6,10,12,16,18,22,24,25,26,27,28-dodecamethyl-5,17-bis(4-methylsulfanylphenyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene (CID 11735370) is 4,6,10,12,16,18,22,24,25,26,27,28-dodecamethyl-5,17-bis(4-methylsulfanylphenyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene.
What is the SMILES notation for 4,6,10,12,16,18,22,24,25,26,27,28-dodecamethyl-5,17-bis(4-methylsulfanylphenyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene?
The canonical SMILES for 4,6,10,12,16,18,22,24,25,26,27,28-dodecamethyl-5,17-bis(4-methylsulfanylphenyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene is CSc1ccc(-c2c(C)c3c(C)c(c2C)Cc2c(C)cc(C)c(c2C)Cc2c(C)c(c(C)c(-c4ccc(SC)cc4)c2C)Cc2c(C)cc(C)c(c2C)C3)cc1.
What is the InChIKey of 4,6,10,12,16,18,22,24,25,26,27,28-dodecamethyl-5,17-bis(4-methylsulfanylphenyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene?
The InChIKey is AFFMRCHRKVXVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H60S2/c1-29-23-30(2)46-26-50-36(8)52(40(12)54(38(50)10)42-17-21-44(56-14)22-18-42)28-48-32(4)24-31(3)47(34(48)6)27-51-35(7)49(25-45(29)33(46)5)37(9)53(39(51)11)41-15-19-43(55-13)20-16-41/h15-24H,25-28H2,1-14H3.
What are the key properties of 4,6,10,12,16,18,22,24,25,26,27,28-dodecamethyl-5,17-bis(4-methylsulfanylphenyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene?
4,6,10,12,16,18,22,24,25,26,27,28-dodecamethyl-5,17-bis(4-methylsulfanylphenyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene has a molecular weight of 773.21 g/mol, XLogP of 14.84, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,10,12,16,18,22,24,25,26,27,28-dodecamethyl-5,17-bis(4-methylsulfanylphenyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene is sourced from PubChem (CID 11735370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).