4-(4-naphthalen-1-ylphenyl)-6-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)-2-phenyl-1,2-dihydro-1,3,5-triazine

C43H27N3OS — CID 167132630

IUPAC4-(4-naphthalen-1-ylphenyl)-6-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)-2-phenyl-1,2-dihydro-1,3,5-triazine
SMILESc1ccc(C2N=C(c3ccc(-c4cccc5ccccc45)cc3)N=C(c3cc4c5ccccc5oc4c4c3sc3ccccc34)N2)cc1
InChIInChI=1S/C43H27N3OS/c1-2-12-28(13-3-1)41-44-42(29-23-21-27(22-24-29)31-18-10-14-26-11-4-5-15-30(26)31)46-43(45-41)35-25-34-32-16-6-8-19-36(32)47-39(34)38-33-17-7-9-20-37(33)48-40(35)38/h1-25,41H,(H,44,45,46)
InChIKeyKDBXPDBIEWWNHX-UHFFFAOYSA-N
MW633.78 g/mol
LogP11.27
Rot. Bonds4

About 4-(4-naphthalen-1-ylphenyl)-6-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)-2-phenyl-1,2-dihydro-1,3,5-triazine

4-(4-naphthalen-1-ylphenyl)-6-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)-2-phenyl-1,2-dihydro-1,3,5-triazine (PubChem CID 167132630) has the molecular formula C43H27N3OS and a molecular weight of 633.78 g/mol. Its IUPAC name is 4-(4-naphthalen-1-ylphenyl)-6-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)-2-phenyl-1,2-dihydro-1,3,5-triazine.

Molecular Properties

Compound Name4-(4-naphthalen-1-ylphenyl)-6-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)-2-phenyl-1,2-dihydro-1,3,5-triazine
PubChem CID167132630
Molecular FormulaC43H27N3OS
Molecular Weight633.78 g/mol
Exact Mass633.19
IUPAC Name4-(4-naphthalen-1-ylphenyl)-6-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)-2-phenyl-1,2-dihydro-1,3,5-triazine
SMILESc1ccc(C2N=C(c3ccc(-c4cccc5ccccc45)cc3)N=C(c3cc4c5ccccc5oc4c4c3sc3ccccc34)N2)cc1
InChIInChI=1S/C43H27N3OS/c1-2-12-28(13-3-1)41-44-42(29-23-21-27(22-24-29)31-18-10-14-26-11-4-5-15-30(26)31)46-43(45-41)35-25-34-32-16-6-8-19-36(32)47-39(34)38-33-17-7-9-20-37(33)48-40(35)38/h1-25,41H,(H,44,45,46)
InChIKeyKDBXPDBIEWWNHX-UHFFFAOYSA-N
XLogP11.27
TPSA49.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.78
LogP ≤ 511.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(4-naphthalen-1-ylphenyl)-6-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)-2-phenyl-1,2-dihydro-1,3,5-triazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(5-dibenzofuran-4-ylnaphthalen-2-yl)-6-dibenzothiophen-1-yl-2-phenyl-1,2-dihydro-1,3,5-triazine
CID 174321217
4-naphthalen-1-yl-N-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)phenyl]-N-phenylaniline
CID 167132675
4-[4-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]-6-naphthalen-1-yl-[1]benzothiolo[2,3-c]quinoline
CID 146489531
6-[4-(4-naphthalen-1-ylphenyl)naphtho[2,3-b][1]benzofuran-2-yl]-2,4-diphenyl-1,2-dihydro-1,3,5-triazine
CID 156553975
2-naphthalen-1-yl-4-phenyl-6-[4-[4-[2-phenyl-4-(2-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]phenyl]dibenzothiophen-1-yl]-1,3,5-triazine
CID 142453353
2-(3,5-diphenylphenyl)-4-naphthalen-1-yl-6-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)pyridine
CID 167132645
4-[3-(4-naphthalen-1-ylphenyl)dibenzofuran-1-yl]-6-phenyl-2-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazine
CID 170247021
15-dibenzothiophen-1-yl-12-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)-17-oxa-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene
CID 166800277
2-(4-naphthalen-1-ylphenyl)-6-[2-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-4-phenyl-1,2-dihydro-1,3,5-triazine
CID 145340320
6-(4-dibenzofuran-1-ylnaphthalen-1-yl)-4-dibenzothiophen-2-yl-2-phenyl-1,2-dihydro-1,3,5-triazine
CID 170364065
9-(6-dibenzothiophen-4-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl)-6-naphthalen-2-yl-[1]benzofuro[3,2-b]pyridine
CID 166801972
4-dibenzofuran-4-yl-6-(8-phenanthren-3-yldibenzofuran-1-yl)-2-phenyl-1,2-dihydro-1,3,5-triazine
CID 137301524

Frequently Asked Questions

What is the IUPAC name of 4-(4-naphthalen-1-ylphenyl)-6-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)-2-phenyl-1,2-dihydro-1,3,5-triazine?
The IUPAC name of 4-(4-naphthalen-1-ylphenyl)-6-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)-2-phenyl-1,2-dihydro-1,3,5-triazine (CID 167132630) is 4-(4-naphthalen-1-ylphenyl)-6-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)-2-phenyl-1,2-dihydro-1,3,5-triazine.
What is the SMILES notation for 4-(4-naphthalen-1-ylphenyl)-6-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)-2-phenyl-1,2-dihydro-1,3,5-triazine?
The canonical SMILES for 4-(4-naphthalen-1-ylphenyl)-6-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)-2-phenyl-1,2-dihydro-1,3,5-triazine is c1ccc(C2N=C(c3ccc(-c4cccc5ccccc45)cc3)N=C(c3cc4c5ccccc5oc4c4c3sc3ccccc34)N2)cc1.
What is the InChIKey of 4-(4-naphthalen-1-ylphenyl)-6-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)-2-phenyl-1,2-dihydro-1,3,5-triazine?
The InChIKey is KDBXPDBIEWWNHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H27N3OS/c1-2-12-28(13-3-1)41-44-42(29-23-21-27(22-24-29)31-18-10-14-26-11-4-5-15-30(26)31)46-43(45-41)35-25-34-32-16-6-8-19-36(32)47-39(34)38-33-17-7-9-20-37(33)48-40(35)38/h1-25,41H,(H,44,45,46).
What are the key properties of 4-(4-naphthalen-1-ylphenyl)-6-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)-2-phenyl-1,2-dihydro-1,3,5-triazine?
4-(4-naphthalen-1-ylphenyl)-6-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)-2-phenyl-1,2-dihydro-1,3,5-triazine has a molecular weight of 633.78 g/mol, XLogP of 11.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-naphthalen-1-ylphenyl)-6-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)-2-phenyl-1,2-dihydro-1,3,5-triazine is sourced from PubChem (CID 167132630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).