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

C47H29N3S — CID 163416255

IUPAC2-(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
SMILESc1ccc(-c2cc(-c3ccccc3)cc(-c3nc(-c4ccccc4)nc(-c4cccc5sc6c(ccc7ccc8ccccc8c76)c45)n3)c2)cc1
InChIInChI=1S/C47H29N3S/c1-4-13-30(14-5-1)35-27-36(31-15-6-2-7-16-31)29-37(28-35)46-48-45(34-18-8-3-9-19-34)49-47(50-46)40-21-12-22-41-43(40)39-26-25-33-24-23-32-17-10-11-20-38(32)42(33)44(39)51-41/h1-29H
InChIKeyAERARGSXWVRKBV-UHFFFAOYSA-N
MW667.84 g/mol
LogP12.88
Rot. Bonds5

About 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

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 (PubChem CID 163416255) has the molecular formula C47H29N3S and a molecular weight of 667.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID163416255
Molecular FormulaC47H29N3S
Molecular Weight667.84 g/mol
Exact Mass667.21
IUPAC Name2-(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
SMILESc1ccc(-c2cc(-c3ccccc3)cc(-c3nc(-c4ccccc4)nc(-c4cccc5sc6c(ccc7ccc8ccccc8c76)c45)n3)c2)cc1
InChIInChI=1S/C47H29N3S/c1-4-13-30(14-5-1)35-27-36(31-15-6-2-7-16-31)29-37(28-35)46-48-45(34-18-8-3-9-19-34)49-47(50-46)40-21-12-22-41-43(40)39-26-25-33-24-23-32-17-10-11-20-38(32)42(33)44(39)51-41/h1-29H
InChIKeyAERARGSXWVRKBV-UHFFFAOYSA-N
XLogP12.88
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.84
LogP ≤ 512.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

2,4-diphenyl-6-[4-(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)naphthalen-1-yl]-1,3,5-triazine
CID 166848311
2-phenyl-4-(3-phenylphenyl)-6-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-17-yl)-1,3,5-triazine
CID 170268599
2,4-di(dibenzothiophen-1-yl)-6-(3,5-diphenylphenyl)-1,3,5-triazine
CID 164984529
2,4-bis(4-phenylphenyl)-6-[4-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)phenyl]-1,3,5-triazine
CID 139447186
2-(3-naphthalen-2-ylphenyl)-4-(4-phenylphenyl)-6-[6-(3-phenylphenyl)dibenzothiophen-1-yl]-1,3,5-triazine
CID 164808507
2-(3-naphthalen-2-ylphenyl)-4-(4-phenylphenyl)-6-[6-(4-phenylphenyl)dibenzothiophen-1-yl]-1,3,5-triazine
CID 164808570
2,4-diphenyl-6-[2-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-19-yl)phenyl]-1,3,5-triazine
CID 170268952
2-phenyl-4-(3-phenylphenyl)-6-(5-phenyl-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-6-yl)-1,3,5-triazine
CID 170268641
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
2,4-di(dibenzothiophen-1-yl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 139304948
2-(3,5-diphenylphenyl)-4-naphtho[1,2-b][1]benzofuran-7-yl-6-(4-phenylphenyl)-1,3,5-triazine;2-(4-naphthalen-2-ylphenyl)-4-naphtho[1,2-b][1]benzothiol-7-yl-6-phenyl-1,3,5-triazine;2-(4-naphthalen-2-ylphenyl)-4-phenyl-6-(12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-3-yl)-1,3,5-triazine
CID 167579224
2,4-diphenyl-6-[3-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)naphthalen-2-yl]-1,3,5-triazine
CID 170269091

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2cc(-c3ccccc3)cc(-c3nc(-c4ccccc4)nc(-c4cccc5sc6c(ccc7ccc8ccccc8c76)c45)n3)c2)cc1.
What is the InChIKey of 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?
The InChIKey is AERARGSXWVRKBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N3S/c1-4-13-30(14-5-1)35-27-36(31-15-6-2-7-16-31)29-37(28-35)46-48-45(34-18-8-3-9-19-34)49-47(50-46)40-21-12-22-41-43(40)39-26-25-33-24-23-32-17-10-11-20-38(32)42(33)44(39)51-41/h1-29H.
What are the key properties of 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?
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 has a molecular weight of 667.84 g/mol, XLogP of 12.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163416255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).