(4-cyclohexa-1,3-dien-1-yl-2-cyclohexa-1,5-dien-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-diphenyl-(9-phenylcarbazol-3-yl)-λ4-sulfane

C45H40N4S — CID 146670225

IUPAC(4-cyclohexa-1,3-dien-1-yl-2-cyclohexa-1,5-dien-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-diphenyl-(9-phenylcarbazol-3-yl)-λ4-sulfane
SMILESC1=CCCC(C2N=C(S(c3ccccc3)(c3ccccc3)c3ccc4c(c3)c3ccccc3n4-c3ccccc3)NC(C3=CCCC=C3)N2)=C1
InChIInChI=1S/C45H40N4S/c1-6-18-33(19-7-1)43-46-44(34-20-8-2-9-21-34)48-45(47-43)50(36-24-12-4-13-25-36,37-26-14-5-15-27-37)38-30-31-42-40(32-38)39-28-16-17-29-41(39)49(42)35-22-10-3-11-23-35/h1,3-6,8,10-18,20-32,43-44,46H,2,7,9,19H2,(H,47,48)
InChIKeyMTGIYUFVYXBJLE-UHFFFAOYSA-N
MW668.91 g/mol
LogP10.82
Rot. Bonds6

About (4-cyclohexa-1,3-dien-1-yl-2-cyclohexa-1,5-dien-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-diphenyl-(9-phenylcarbazol-3-yl)-λ4-sulfane

(4-cyclohexa-1,3-dien-1-yl-2-cyclohexa-1,5-dien-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-diphenyl-(9-phenylcarbazol-3-yl)-λ4-sulfane (PubChem CID 146670225) has the molecular formula C45H40N4S and a molecular weight of 668.91 g/mol. Its IUPAC name is (4-cyclohexa-1,3-dien-1-yl-2-cyclohexa-1,5-dien-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-diphenyl-(9-phenylcarbazol-3-yl)-λ4-sulfane.

Molecular Properties

Compound Name(4-cyclohexa-1,3-dien-1-yl-2-cyclohexa-1,5-dien-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-diphenyl-(9-phenylcarbazol-3-yl)-λ4-sulfane
PubChem CID146670225
Molecular FormulaC45H40N4S
Molecular Weight668.91 g/mol
Exact Mass668.30
IUPAC Name(4-cyclohexa-1,3-dien-1-yl-2-cyclohexa-1,5-dien-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-diphenyl-(9-phenylcarbazol-3-yl)-λ4-sulfane
SMILESC1=CCCC(C2N=C(S(c3ccccc3)(c3ccccc3)c3ccc4c(c3)c3ccccc3n4-c3ccccc3)NC(C3=CCCC=C3)N2)=C1
InChIInChI=1S/C45H40N4S/c1-6-18-33(19-7-1)43-46-44(34-20-8-2-9-21-34)48-45(47-43)50(36-24-12-4-13-25-36,37-26-14-5-15-27-37)38-30-31-42-40(32-38)39-28-16-17-29-41(39)49(42)35-22-10-3-11-23-35/h1,3-6,8,10-18,20-32,43-44,46H,2,7,9,19H2,(H,47,48)
InChIKeyMTGIYUFVYXBJLE-UHFFFAOYSA-N
XLogP10.82
TPSA41.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.91
LogP ≤ 510.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4-cyclohexa-1,3-dien-1-yl-2-cyclohexa-1,5-dien-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-diphenyl-(9-phenylcarbazol-3-yl)-λ4-sulfane with MolForge

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Related Compounds

5-[5-(2-cyclohexa-1,5-dien-1-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)-1,2-dihydropyridin-2-yl]-7-phenylindolo[2,3-b]carbazole
CID 166750479
triphenyl-[9-(9-phenylcarbazol-3-yl)carbazol-3-yl]-λ4-sulfane
CID 167052172
triphenyl-[9-phenyl-6-(triphenyl-λ4-sulfanyl)carbazol-3-yl]-λ4-sulfane
CID 138489099
3-(9-cyclohexa-1,5-dien-1-ylcarbazol-3-yl)-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole
CID 149407778
9-cyclohexa-1,5-dien-1-yl-3,6-bis(9-phenylcarbazol-3-yl)carbazole
CID 155112233
cyclohexa-1,3-dien-1-yl-[3-[3-[9-(3,5-diphenylphenyl)carbazol-3-yl]carbazol-9-yl]phenyl]-diphenyl-λ4-sulfane
CID 170077893
5-[5-[4-cyclohexa-1,3-dien-1-yl-6-(4-phenylphenyl)-1,3,5-triazinan-2-yl]-3-pyridinyl]-7-phenylindolo[2,3-b]carbazole
CID 166650765
3-carbazol-9-yl-9-[5-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)cyclohexa-1,5-dien-1-yl]carbazole
CID 126700298
8-[4-[4-(2-cyclohexa-1,5-dien-1-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,16,18,20-nonaene
CID 131995537
3-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)-9-[4-(4,6-diphenyl-1,3,5-triazinan-2-yl)phenyl]carbazole
CID 145077522
3-(9-cyclohexa-1,5-dien-1-ylcarbazol-3-yl)-6-(9-phenylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole
CID 123699580
9-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 134442711

Frequently Asked Questions

What is the IUPAC name of (4-cyclohexa-1,3-dien-1-yl-2-cyclohexa-1,5-dien-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-diphenyl-(9-phenylcarbazol-3-yl)-λ4-sulfane?
The IUPAC name of (4-cyclohexa-1,3-dien-1-yl-2-cyclohexa-1,5-dien-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-diphenyl-(9-phenylcarbazol-3-yl)-λ4-sulfane (CID 146670225) is (4-cyclohexa-1,3-dien-1-yl-2-cyclohexa-1,5-dien-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-diphenyl-(9-phenylcarbazol-3-yl)-λ4-sulfane.
What is the SMILES notation for (4-cyclohexa-1,3-dien-1-yl-2-cyclohexa-1,5-dien-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-diphenyl-(9-phenylcarbazol-3-yl)-λ4-sulfane?
The canonical SMILES for (4-cyclohexa-1,3-dien-1-yl-2-cyclohexa-1,5-dien-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-diphenyl-(9-phenylcarbazol-3-yl)-λ4-sulfane is C1=CCCC(C2N=C(S(c3ccccc3)(c3ccccc3)c3ccc4c(c3)c3ccccc3n4-c3ccccc3)NC(C3=CCCC=C3)N2)=C1.
What is the InChIKey of (4-cyclohexa-1,3-dien-1-yl-2-cyclohexa-1,5-dien-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-diphenyl-(9-phenylcarbazol-3-yl)-λ4-sulfane?
The InChIKey is MTGIYUFVYXBJLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H40N4S/c1-6-18-33(19-7-1)43-46-44(34-20-8-2-9-21-34)48-45(47-43)50(36-24-12-4-13-25-36,37-26-14-5-15-27-37)38-30-31-42-40(32-38)39-28-16-17-29-41(39)49(42)35-22-10-3-11-23-35/h1,3-6,8,10-18,20-32,43-44,46H,2,7,9,19H2,(H,47,48).
What are the key properties of (4-cyclohexa-1,3-dien-1-yl-2-cyclohexa-1,5-dien-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-diphenyl-(9-phenylcarbazol-3-yl)-λ4-sulfane?
(4-cyclohexa-1,3-dien-1-yl-2-cyclohexa-1,5-dien-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-diphenyl-(9-phenylcarbazol-3-yl)-λ4-sulfane has a molecular weight of 668.91 g/mol, XLogP of 10.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclohexa-1,3-dien-1-yl-2-cyclohexa-1,5-dien-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-diphenyl-(9-phenylcarbazol-3-yl)-λ4-sulfane is sourced from PubChem (CID 146670225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).