2-(4-phenylcyclohexa-1,3-dien-1-yl)-4-(4-phenylphenyl)-6-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1,4,6,8,10,12,14,16,18,20-decaen-11-yl)-1,3,5-triazine

C47H31N3S — CID 166845557

IUPAC2-(4-phenylcyclohexa-1,3-dien-1-yl)-4-(4-phenylphenyl)-6-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1,4,6,8,10,12,14,16,18,20-decaen-11-yl)-1,3,5-triazine
SMILESC1=C(c2ccccc2)CCC(c2nc(-c3ccc(-c4ccccc4)cc3)nc(-c3cc4ccc5ccccc5c4c4sc5ccccc5c34)n2)=C1
InChIInChI=1S/C47H31N3S/c1-3-11-30(12-4-1)32-19-24-35(25-20-32)45-48-46(36-26-21-33(22-27-36)31-13-5-2-6-14-31)50-47(49-45)40-29-37-28-23-34-15-7-8-16-38(34)42(37)44-43(40)39-17-9-10-18-41(39)51-44/h1-21,23-26,28-29H,22,27H2
InChIKeyUXBWWUHZVGMSFJ-UHFFFAOYSA-N
MW669.85 g/mol
LogP12.81
Rot. Bonds5

About 2-(4-phenylcyclohexa-1,3-dien-1-yl)-4-(4-phenylphenyl)-6-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1,4,6,8,10,12,14,16,18,20-decaen-11-yl)-1,3,5-triazine

2-(4-phenylcyclohexa-1,3-dien-1-yl)-4-(4-phenylphenyl)-6-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1,4,6,8,10,12,14,16,18,20-decaen-11-yl)-1,3,5-triazine (PubChem CID 166845557) has the molecular formula C47H31N3S and a molecular weight of 669.85 g/mol. Its IUPAC name is 2-(4-phenylcyclohexa-1,3-dien-1-yl)-4-(4-phenylphenyl)-6-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1,4,6,8,10,12,14,16,18,20-decaen-11-yl)-1,3,5-triazine.

Molecular Properties

Compound Name2-(4-phenylcyclohexa-1,3-dien-1-yl)-4-(4-phenylphenyl)-6-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1,4,6,8,10,12,14,16,18,20-decaen-11-yl)-1,3,5-triazine
PubChem CID166845557
Molecular FormulaC47H31N3S
Molecular Weight669.85 g/mol
Exact Mass669.22
IUPAC Name2-(4-phenylcyclohexa-1,3-dien-1-yl)-4-(4-phenylphenyl)-6-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1,4,6,8,10,12,14,16,18,20-decaen-11-yl)-1,3,5-triazine
SMILESC1=C(c2ccccc2)CCC(c2nc(-c3ccc(-c4ccccc4)cc3)nc(-c3cc4ccc5ccccc5c4c4sc5ccccc5c34)n2)=C1
InChIInChI=1S/C47H31N3S/c1-3-11-30(12-4-1)32-19-24-35(25-20-32)45-48-46(36-26-21-33(22-27-36)31-13-5-2-6-14-31)50-47(49-45)40-29-37-28-23-34-15-7-8-16-38(34)42(37)44-43(40)39-17-9-10-18-41(39)51-44/h1-21,23-26,28-29H,22,27H2
InChIKeyUXBWWUHZVGMSFJ-UHFFFAOYSA-N
XLogP12.81
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.85
LogP ≤ 512.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(4-phenylcyclohexa-1,3-dien-1-yl)-4-(4-phenylphenyl)-6-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1,4,6,8,10,12,14,16,18,20-decaen-11-yl)-1,3,5-triazine with MolForge

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Related Compounds

2-naphthalen-2-yl-4-phenyl-6-[2-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1,4,6,8,10,12,14,16,18,20-decaen-11-yl)phenyl]-1,3,5-triazine
CID 163967954
2-naphtho[1,2-b][1]benzothiol-6-yl-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 174310512
2,4-diphenyl-6-[3-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1,4,6,8,10,12,14,16,18,20-decaen-11-yl)naphthalen-1-yl]-1,3,5-triazine
CID 166845217
2,4-diphenyl-6-[4-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1,4,6,8,10,12,14,16,18,20-decaen-11-yl)naphthalen-2-yl]-1,3,5-triazine
CID 166845215
2-(4-naphthalen-2-ylphenyl)-4-naphtho[2,1-b][1]benzothiol-6-yl-6-phenyl-1,3,5-triazine
CID 166042750
2-dibenzothiophen-1-yl-4-phenyl-6-[4-(25-thiahexacyclo[12.11.0.02,11.03,8.015,24.017,22]pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-13-yl)phenyl]-1,3,5-triazine
CID 166845222
2-naphthalen-2-yl-4-(4-phenylphenyl)-6-(25-thiahexacyclo[12.11.0.02,11.03,8.015,24.018,23]pentacosa-1,3,5,7,9,11,13,15(24),16,18,20,22-dodecaen-13-yl)-1,3,5-triazine
CID 166845524
2,4-diphenyl-6-[7-(25-thiahexacyclo[12.11.0.02,11.03,8.015,24.017,22]pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-13-yl)naphthalen-1-yl]-1,3,5-triazine
CID 166845381
2-naphthalen-2-yl-4-(7-naphtho[2,1-b][1]benzothiol-6-yldibenzofuran-1-yl)-6-(4-phenylcyclohexa-1,3-dien-1-yl)-1,3,5-triazine
CID 170145254
7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-10-phenylbenzo[c]carbazole
CID 154968439
2-(3,5-diphenylphenyl)-4-phenyl-6-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-8-yl)-1,3,5-triazine
CID 163416255
2-phenyl-4-(4-phenylphenyl)-6-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)-1,3,5-triazine
CID 170268392

Frequently Asked Questions

What is the IUPAC name of 2-(4-phenylcyclohexa-1,3-dien-1-yl)-4-(4-phenylphenyl)-6-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1,4,6,8,10,12,14,16,18,20-decaen-11-yl)-1,3,5-triazine?
The IUPAC name of 2-(4-phenylcyclohexa-1,3-dien-1-yl)-4-(4-phenylphenyl)-6-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1,4,6,8,10,12,14,16,18,20-decaen-11-yl)-1,3,5-triazine (CID 166845557) is 2-(4-phenylcyclohexa-1,3-dien-1-yl)-4-(4-phenylphenyl)-6-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1,4,6,8,10,12,14,16,18,20-decaen-11-yl)-1,3,5-triazine.
What is the SMILES notation for 2-(4-phenylcyclohexa-1,3-dien-1-yl)-4-(4-phenylphenyl)-6-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1,4,6,8,10,12,14,16,18,20-decaen-11-yl)-1,3,5-triazine?
The canonical SMILES for 2-(4-phenylcyclohexa-1,3-dien-1-yl)-4-(4-phenylphenyl)-6-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1,4,6,8,10,12,14,16,18,20-decaen-11-yl)-1,3,5-triazine is C1=C(c2ccccc2)CCC(c2nc(-c3ccc(-c4ccccc4)cc3)nc(-c3cc4ccc5ccccc5c4c4sc5ccccc5c34)n2)=C1.
What is the InChIKey of 2-(4-phenylcyclohexa-1,3-dien-1-yl)-4-(4-phenylphenyl)-6-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1,4,6,8,10,12,14,16,18,20-decaen-11-yl)-1,3,5-triazine?
The InChIKey is UXBWWUHZVGMSFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H31N3S/c1-3-11-30(12-4-1)32-19-24-35(25-20-32)45-48-46(36-26-21-33(22-27-36)31-13-5-2-6-14-31)50-47(49-45)40-29-37-28-23-34-15-7-8-16-38(34)42(37)44-43(40)39-17-9-10-18-41(39)51-44/h1-21,23-26,28-29H,22,27H2.
What are the key properties of 2-(4-phenylcyclohexa-1,3-dien-1-yl)-4-(4-phenylphenyl)-6-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1,4,6,8,10,12,14,16,18,20-decaen-11-yl)-1,3,5-triazine?
2-(4-phenylcyclohexa-1,3-dien-1-yl)-4-(4-phenylphenyl)-6-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1,4,6,8,10,12,14,16,18,20-decaen-11-yl)-1,3,5-triazine has a molecular weight of 669.85 g/mol, XLogP of 12.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenylcyclohexa-1,3-dien-1-yl)-4-(4-phenylphenyl)-6-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1,4,6,8,10,12,14,16,18,20-decaen-11-yl)-1,3,5-triazine is sourced from PubChem (CID 166845557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).