8-(4-phenanthren-9-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)-6-phenyl-4a,5-dihydro-[1]benzothiolo[3,2-c]quinoline

C44H30N4S — CID 155018252

IUPAC8-(4-phenanthren-9-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)-6-phenyl-4a,5-dihydro-[1]benzothiolo[3,2-c]quinoline
SMILESC1=CC2=c3sc4ccc(C5=NC(c6cc7ccccc7c7ccccc67)N=C(c6ccccc6)N5)cc4c3=C(c3ccccc3)NC2C=C1
InChIInChI=1S/C44H30N4S/c1-3-13-27(14-4-1)40-39-36-26-30(23-24-38(36)49-41(39)34-21-11-12-22-37(34)45-40)43-46-42(28-15-5-2-6-16-28)47-44(48-43)35-25-29-17-7-8-18-31(29)32-19-9-10-20-33(32)35/h1-26,37,44-45H,(H,46,47,48)
InChIKeyUHIDTVHHEIJDOV-UHFFFAOYSA-N
MW646.82 g/mol
LogP8.11
Rot. Bonds4

About 8-(4-phenanthren-9-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)-6-phenyl-4a,5-dihydro-[1]benzothiolo[3,2-c]quinoline

8-(4-phenanthren-9-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)-6-phenyl-4a,5-dihydro-[1]benzothiolo[3,2-c]quinoline (PubChem CID 155018252) has the molecular formula C44H30N4S and a molecular weight of 646.82 g/mol. Its IUPAC name is 8-(4-phenanthren-9-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)-6-phenyl-4a,5-dihydro-[1]benzothiolo[3,2-c]quinoline.

Molecular Properties

Compound Name8-(4-phenanthren-9-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)-6-phenyl-4a,5-dihydro-[1]benzothiolo[3,2-c]quinoline
PubChem CID155018252
Molecular FormulaC44H30N4S
Molecular Weight646.82 g/mol
Exact Mass646.22
IUPAC Name8-(4-phenanthren-9-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)-6-phenyl-4a,5-dihydro-[1]benzothiolo[3,2-c]quinoline
SMILESC1=CC2=c3sc4ccc(C5=NC(c6cc7ccccc7c7ccccc67)N=C(c6ccccc6)N5)cc4c3=C(c3ccccc3)NC2C=C1
InChIInChI=1S/C44H30N4S/c1-3-13-27(14-4-1)40-39-36-26-30(23-24-38(36)49-41(39)34-21-11-12-22-37(34)45-40)43-46-42(28-15-5-2-6-16-28)47-44(48-43)35-25-29-17-7-8-18-31(29)32-19-9-10-20-33(32)35/h1-26,37,44-45H,(H,46,47,48)
InChIKeyUHIDTVHHEIJDOV-UHFFFAOYSA-N
XLogP8.11
TPSA48.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.82
LogP ≤ 58.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 8-(4-phenanthren-9-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)-6-phenyl-4a,5-dihydro-[1]benzothiolo[3,2-c]quinoline with MolForge

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Related Compounds

9-[2-(4-phenanthren-9-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]carbazole
CID 166916359
6-[4-[6-[4-(6,7-dihydrodibenzothiophen-4-yl)phenyl]-4-phenyl-1,2-dihydropyrimidin-2-yl]phenyl]-4a,5-dihydro-[1]benzothiolo[3,2-c]quinoline
CID 155019037
2-naphthalen-2-yl-4-(3-phenyldibenzothiophen-1-yl)-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazine
CID 174328387
2,6-diphenyl-4-[2-(4-triphenylen-2-ylphenyl)phenyl]-1,4-dihydro-1,3,5-triazine
CID 135247456
2-naphthalen-2-yl-6-phenyl-4-[6-(9-thiahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),4,6,11,13,15,17,19,21-undecaen-5-yl)naphthalen-1-yl]-1,4-dihydro-1,3,5-triazine
CID 166846602
3,6-diphenyl-9-[2-(2-phenyl-6-triphenylen-2-yl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]carbazole
CID 170067682
2,4-diphenyl-6-[6-(3-phenylphenyl)dibenzothiophen-2-yl]-1,4-dihydro-1,3,5-triazine
CID 166961343
2-chrysen-1-yl-4-dibenzothiophen-4-yl-6-phenyl-1,4-dihydro-1,3,5-triazine
CID 163690426
2-phenyl-4-(4-phenylnaphthalen-2-yl)-6-(9-thiahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),4,6,11,13,15,17,19,21-undecaen-5-yl)-1,4-dihydro-1,3,5-triazine
CID 163527137
2-dibenzothiophen-2-yl-4-(4-dibenzothiophen-2-yldibenzofuran-1-yl)-6-phenyl-1,4-dihydro-1,3,5-triazine
CID 123716459
4-(4-phenylphenyl)-2-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)-1,8a-dihydroquinazoline
CID 163444132
4-(7-naphthalen-2-yldibenzofuran-1-yl)-2-phenanthren-2-yl-6-phenyl-1,4-dihydro-1,3,5-triazine
CID 167029289

Frequently Asked Questions

What is the IUPAC name of 8-(4-phenanthren-9-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)-6-phenyl-4a,5-dihydro-[1]benzothiolo[3,2-c]quinoline?
The IUPAC name of 8-(4-phenanthren-9-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)-6-phenyl-4a,5-dihydro-[1]benzothiolo[3,2-c]quinoline (CID 155018252) is 8-(4-phenanthren-9-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)-6-phenyl-4a,5-dihydro-[1]benzothiolo[3,2-c]quinoline.
What is the SMILES notation for 8-(4-phenanthren-9-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)-6-phenyl-4a,5-dihydro-[1]benzothiolo[3,2-c]quinoline?
The canonical SMILES for 8-(4-phenanthren-9-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)-6-phenyl-4a,5-dihydro-[1]benzothiolo[3,2-c]quinoline is C1=CC2=c3sc4ccc(C5=NC(c6cc7ccccc7c7ccccc67)N=C(c6ccccc6)N5)cc4c3=C(c3ccccc3)NC2C=C1.
What is the InChIKey of 8-(4-phenanthren-9-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)-6-phenyl-4a,5-dihydro-[1]benzothiolo[3,2-c]quinoline?
The InChIKey is UHIDTVHHEIJDOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H30N4S/c1-3-13-27(14-4-1)40-39-36-26-30(23-24-38(36)49-41(39)34-21-11-12-22-37(34)45-40)43-46-42(28-15-5-2-6-16-28)47-44(48-43)35-25-29-17-7-8-18-31(29)32-19-9-10-20-33(32)35/h1-26,37,44-45H,(H,46,47,48).
What are the key properties of 8-(4-phenanthren-9-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)-6-phenyl-4a,5-dihydro-[1]benzothiolo[3,2-c]quinoline?
8-(4-phenanthren-9-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)-6-phenyl-4a,5-dihydro-[1]benzothiolo[3,2-c]quinoline has a molecular weight of 646.82 g/mol, XLogP of 8.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-phenanthren-9-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)-6-phenyl-4a,5-dihydro-[1]benzothiolo[3,2-c]quinoline is sourced from PubChem (CID 155018252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).