2-[4-(1,2,10,10a-tetrahydronaphtho[1,2-b][1]benzothiol-7-yl)-3,4-dihydronaphthalen-1-yl]-4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazinane

C41H39N3S — CID 166824214

IUPAC2-[4-(1,2,10,10a-tetrahydronaphtho[1,2-b][1]benzothiol-7-yl)-3,4-dihydronaphthalen-1-yl]-4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazinane
SMILESC1=CCC(C2NC(C3=CCC(C4=C5c6ccc7c(c6SC5CC=C4)CCC=C7)c4ccccc43)NC(c3ccccc3)N2)C=C1
InChIInChI=1S/C41H39N3S/c1-3-13-27(14-4-1)39-42-40(28-15-5-2-6-16-28)44-41(43-39)34-25-24-32(30-18-9-10-19-31(30)34)33-20-11-21-36-37(33)35-23-22-26-12-7-8-17-29(26)38(35)45-36/h1-7,9-15,18-20,22-23,25,28,32,36,39-44H,8,16-17,21,24H2
InChIKeyYXLLNXVEJUCSSI-UHFFFAOYSA-N
MW605.85 g/mol
LogP8.67
Rot. Bonds4

About 2-[4-(1,2,10,10a-tetrahydronaphtho[1,2-b][1]benzothiol-7-yl)-3,4-dihydronaphthalen-1-yl]-4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazinane

2-[4-(1,2,10,10a-tetrahydronaphtho[1,2-b][1]benzothiol-7-yl)-3,4-dihydronaphthalen-1-yl]-4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazinane (PubChem CID 166824214) has the molecular formula C41H39N3S and a molecular weight of 605.85 g/mol. Its IUPAC name is 2-[4-(1,2,10,10a-tetrahydronaphtho[1,2-b][1]benzothiol-7-yl)-3,4-dihydronaphthalen-1-yl]-4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazinane.

Molecular Properties

Compound Name2-[4-(1,2,10,10a-tetrahydronaphtho[1,2-b][1]benzothiol-7-yl)-3,4-dihydronaphthalen-1-yl]-4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazinane
PubChem CID166824214
Molecular FormulaC41H39N3S
Molecular Weight605.85 g/mol
Exact Mass605.29
IUPAC Name2-[4-(1,2,10,10a-tetrahydronaphtho[1,2-b][1]benzothiol-7-yl)-3,4-dihydronaphthalen-1-yl]-4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazinane
SMILESC1=CCC(C2NC(C3=CCC(C4=C5c6ccc7c(c6SC5CC=C4)CCC=C7)c4ccccc43)NC(c3ccccc3)N2)C=C1
InChIInChI=1S/C41H39N3S/c1-3-13-27(14-4-1)39-42-40(28-15-5-2-6-16-28)44-41(43-39)34-25-24-32(30-18-9-10-19-31(30)34)33-20-11-21-36-37(33)35-23-22-26-12-7-8-17-29(26)38(35)45-36/h1-7,9-15,18-20,22-23,25,28,32,36,39-44H,8,16-17,21,24H2
InChIKeyYXLLNXVEJUCSSI-UHFFFAOYSA-N
XLogP8.67
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.85
LogP ≤ 58.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[4-(1,2,10,10a-tetrahydronaphtho[1,2-b][1]benzothiol-7-yl)-3,4-dihydronaphthalen-1-yl]-4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazinane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,2,10,10a-tetrahydronaphtho[1,2-b][1]benzothiol-7-yl)-3,4-dihydronaphthalen-1-yl]-4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazinane?
The IUPAC name of 2-[4-(1,2,10,10a-tetrahydronaphtho[1,2-b][1]benzothiol-7-yl)-3,4-dihydronaphthalen-1-yl]-4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazinane (CID 166824214) is 2-[4-(1,2,10,10a-tetrahydronaphtho[1,2-b][1]benzothiol-7-yl)-3,4-dihydronaphthalen-1-yl]-4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazinane.
What is the SMILES notation for 2-[4-(1,2,10,10a-tetrahydronaphtho[1,2-b][1]benzothiol-7-yl)-3,4-dihydronaphthalen-1-yl]-4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazinane?
The canonical SMILES for 2-[4-(1,2,10,10a-tetrahydronaphtho[1,2-b][1]benzothiol-7-yl)-3,4-dihydronaphthalen-1-yl]-4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazinane is C1=CCC(C2NC(C3=CCC(C4=C5c6ccc7c(c6SC5CC=C4)CCC=C7)c4ccccc43)NC(c3ccccc3)N2)C=C1.
What is the InChIKey of 2-[4-(1,2,10,10a-tetrahydronaphtho[1,2-b][1]benzothiol-7-yl)-3,4-dihydronaphthalen-1-yl]-4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazinane?
The InChIKey is YXLLNXVEJUCSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39N3S/c1-3-13-27(14-4-1)39-42-40(28-15-5-2-6-16-28)44-41(43-39)34-25-24-32(30-18-9-10-19-31(30)34)33-20-11-21-36-37(33)35-23-22-26-12-7-8-17-29(26)38(35)45-36/h1-7,9-15,18-20,22-23,25,28,32,36,39-44H,8,16-17,21,24H2.
What are the key properties of 2-[4-(1,2,10,10a-tetrahydronaphtho[1,2-b][1]benzothiol-7-yl)-3,4-dihydronaphthalen-1-yl]-4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazinane?
2-[4-(1,2,10,10a-tetrahydronaphtho[1,2-b][1]benzothiol-7-yl)-3,4-dihydronaphthalen-1-yl]-4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazinane has a molecular weight of 605.85 g/mol, XLogP of 8.67, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,2,10,10a-tetrahydronaphtho[1,2-b][1]benzothiol-7-yl)-3,4-dihydronaphthalen-1-yl]-4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazinane is sourced from PubChem (CID 166824214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).