16-methyl-12-[2-[1-methyl-4-(5-methyl-5-methylsulfanylcyclohepta-1,3,6-trien-1-yl)cyclohepta-2,4,6-trien-1-yl]propan-2-yl]tetracyclo[8.5.1.02,7.012,16]hexadeca-1(15),2,4,6,8,10,13-heptaene

C37H38S — CID 134200225

IUPAC16-methyl-12-[2-[1-methyl-4-(5-methyl-5-methylsulfanylcyclohepta-1,3,6-trien-1-yl)cyclohepta-2,4,6-trien-1-yl]propan-2-yl]tetracyclo[8.5.1.02,7.012,16]hexadeca-1(15),2,4,6,8,10,13-heptaene
SMILESCSC1(C)C=CC=C(C2=CC=CC(C)(C(C)(C)C34C=CC=C5c6ccccc6C=CC(=C3)C54C)C=C2)C=C1
InChIInChI=1S/C37H38S/c1-33(2,34(3)21-9-13-27(19-24-34)28-14-10-22-35(4,38-6)25-20-28)37-23-11-16-32-31-15-8-7-12-29(31)17-18-30(26-37)36(32,37)5/h7-26H,1-6H3
InChIKeyXZDNGEZKUXTDOS-UHFFFAOYSA-N
MW514.78 g/mol
LogP9.86
Rot. Bonds4

About 16-methyl-12-[2-[1-methyl-4-(5-methyl-5-methylsulfanylcyclohepta-1,3,6-trien-1-yl)cyclohepta-2,4,6-trien-1-yl]propan-2-yl]tetracyclo[8.5.1.02,7.012,16]hexadeca-1(15),2,4,6,8,10,13-heptaene

16-methyl-12-[2-[1-methyl-4-(5-methyl-5-methylsulfanylcyclohepta-1,3,6-trien-1-yl)cyclohepta-2,4,6-trien-1-yl]propan-2-yl]tetracyclo[8.5.1.02,7.012,16]hexadeca-1(15),2,4,6,8,10,13-heptaene (PubChem CID 134200225) has the molecular formula C37H38S and a molecular weight of 514.78 g/mol. Its IUPAC name is 16-methyl-12-[2-[1-methyl-4-(5-methyl-5-methylsulfanylcyclohepta-1,3,6-trien-1-yl)cyclohepta-2,4,6-trien-1-yl]propan-2-yl]tetracyclo[8.5.1.02,7.012,16]hexadeca-1(15),2,4,6,8,10,13-heptaene.

Molecular Properties

Compound Name16-methyl-12-[2-[1-methyl-4-(5-methyl-5-methylsulfanylcyclohepta-1,3,6-trien-1-yl)cyclohepta-2,4,6-trien-1-yl]propan-2-yl]tetracyclo[8.5.1.02,7.012,16]hexadeca-1(15),2,4,6,8,10,13-heptaene
PubChem CID134200225
Molecular FormulaC37H38S
Molecular Weight514.78 g/mol
Exact Mass514.27
IUPAC Name16-methyl-12-[2-[1-methyl-4-(5-methyl-5-methylsulfanylcyclohepta-1,3,6-trien-1-yl)cyclohepta-2,4,6-trien-1-yl]propan-2-yl]tetracyclo[8.5.1.02,7.012,16]hexadeca-1(15),2,4,6,8,10,13-heptaene
SMILESCSC1(C)C=CC=C(C2=CC=CC(C)(C(C)(C)C34C=CC=C5c6ccccc6C=CC(=C3)C54C)C=C2)C=C1
InChIInChI=1S/C37H38S/c1-33(2,34(3)21-9-13-27(19-24-34)28-14-10-22-35(4,38-6)25-20-28)37-23-11-16-32-31-15-8-7-12-29(31)17-18-30(26-37)36(32,37)5/h7-26H,1-6H3
InChIKeyXZDNGEZKUXTDOS-UHFFFAOYSA-N
XLogP9.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.78
LogP ≤ 59.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 16-methyl-12-[2-[1-methyl-4-(5-methyl-5-methylsulfanylcyclohepta-1,3,6-trien-1-yl)cyclohepta-2,4,6-trien-1-yl]propan-2-yl]tetracyclo[8.5.1.02,7.012,16]hexadeca-1(15),2,4,6,8,10,13-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-methyl-12-[2-[1-methyl-4-(5-methyl-5-methylsulfanylcyclohepta-1,3,6-trien-1-yl)cyclohepta-2,4,6-trien-1-yl]propan-2-yl]tetracyclo[8.5.1.02,7.012,16]hexadeca-1(15),2,4,6,8,10,13-heptaene?
The IUPAC name of 16-methyl-12-[2-[1-methyl-4-(5-methyl-5-methylsulfanylcyclohepta-1,3,6-trien-1-yl)cyclohepta-2,4,6-trien-1-yl]propan-2-yl]tetracyclo[8.5.1.02,7.012,16]hexadeca-1(15),2,4,6,8,10,13-heptaene (CID 134200225) is 16-methyl-12-[2-[1-methyl-4-(5-methyl-5-methylsulfanylcyclohepta-1,3,6-trien-1-yl)cyclohepta-2,4,6-trien-1-yl]propan-2-yl]tetracyclo[8.5.1.02,7.012,16]hexadeca-1(15),2,4,6,8,10,13-heptaene.
What is the SMILES notation for 16-methyl-12-[2-[1-methyl-4-(5-methyl-5-methylsulfanylcyclohepta-1,3,6-trien-1-yl)cyclohepta-2,4,6-trien-1-yl]propan-2-yl]tetracyclo[8.5.1.02,7.012,16]hexadeca-1(15),2,4,6,8,10,13-heptaene?
The canonical SMILES for 16-methyl-12-[2-[1-methyl-4-(5-methyl-5-methylsulfanylcyclohepta-1,3,6-trien-1-yl)cyclohepta-2,4,6-trien-1-yl]propan-2-yl]tetracyclo[8.5.1.02,7.012,16]hexadeca-1(15),2,4,6,8,10,13-heptaene is CSC1(C)C=CC=C(C2=CC=CC(C)(C(C)(C)C34C=CC=C5c6ccccc6C=CC(=C3)C54C)C=C2)C=C1.
What is the InChIKey of 16-methyl-12-[2-[1-methyl-4-(5-methyl-5-methylsulfanylcyclohepta-1,3,6-trien-1-yl)cyclohepta-2,4,6-trien-1-yl]propan-2-yl]tetracyclo[8.5.1.02,7.012,16]hexadeca-1(15),2,4,6,8,10,13-heptaene?
The InChIKey is XZDNGEZKUXTDOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38S/c1-33(2,34(3)21-9-13-27(19-24-34)28-14-10-22-35(4,38-6)25-20-28)37-23-11-16-32-31-15-8-7-12-29(31)17-18-30(26-37)36(32,37)5/h7-26H,1-6H3.
What are the key properties of 16-methyl-12-[2-[1-methyl-4-(5-methyl-5-methylsulfanylcyclohepta-1,3,6-trien-1-yl)cyclohepta-2,4,6-trien-1-yl]propan-2-yl]tetracyclo[8.5.1.02,7.012,16]hexadeca-1(15),2,4,6,8,10,13-heptaene?
16-methyl-12-[2-[1-methyl-4-(5-methyl-5-methylsulfanylcyclohepta-1,3,6-trien-1-yl)cyclohepta-2,4,6-trien-1-yl]propan-2-yl]tetracyclo[8.5.1.02,7.012,16]hexadeca-1(15),2,4,6,8,10,13-heptaene has a molecular weight of 514.78 g/mol, XLogP of 9.86, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 16-methyl-12-[2-[1-methyl-4-(5-methyl-5-methylsulfanylcyclohepta-1,3,6-trien-1-yl)cyclohepta-2,4,6-trien-1-yl]propan-2-yl]tetracyclo[8.5.1.02,7.012,16]hexadeca-1(15),2,4,6,8,10,13-heptaene is sourced from PubChem (CID 134200225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).