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

C47H29N3S — CID 170268641

IUPAC2-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
SMILESc1ccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccc5c(sc6c5ccc5ccc7ccccc7c56)c4-c4ccccc4)n3)c2)cc1
InChIInChI=1S/C47H29N3S/c1-4-13-30(14-5-1)35-20-12-21-36(29-35)46-48-45(34-18-8-3-9-19-34)49-47(50-46)40-28-27-39-38-26-25-33-24-23-31-15-10-11-22-37(31)41(33)43(38)51-44(39)42(40)32-16-6-2-7-17-32/h1-29H
InChIKeyOKUFGBLRPHCYGE-UHFFFAOYSA-N
MW667.84 g/mol
LogP12.88
Rot. Bonds5

About 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

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 (PubChem CID 170268641) has the molecular formula C47H29N3S and a molecular weight of 667.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID170268641
Molecular FormulaC47H29N3S
Molecular Weight667.84 g/mol
Exact Mass667.21
IUPAC Name2-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
SMILESc1ccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccc5c(sc6c5ccc5ccc7ccccc7c56)c4-c4ccccc4)n3)c2)cc1
InChIInChI=1S/C47H29N3S/c1-4-13-30(14-5-1)35-20-12-21-36(29-35)46-48-45(34-18-8-3-9-19-34)49-47(50-46)40-28-27-39-38-26-25-33-24-23-31-15-10-11-22-37(31)41(33)43(38)51-44(39)42(40)32-16-6-2-7-17-32/h1-29H
InChIKeyOKUFGBLRPHCYGE-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-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 with MolForge

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Related Compounds

2-phenyl-4-(4-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 170268560
2-dibenzofuran-1-yl-4-phenyl-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 170268720
2-dibenzofuran-2-yl-4-phenyl-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 170268941
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-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-(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
2,4-diphenyl-6-[3-[6-(4-phenylphenyl)-7-[3-[6-(3-triphenylen-2-ylphenyl)dibenzothiophen-4-yl]phenyl]dibenzothiophen-4-yl]phenyl]-1,3,5-triazine
CID 139454848
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-[1-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]naphthalen-2-yl]-4,6-diphenyl-1,3,5-triazine
CID 170277443
2-[1-[4-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]phenyl]naphthalen-2-yl]-4,6-diphenyl-1,3,5-triazine
CID 170277694
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-benzo[c]phenanthren-2-yl-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 157427505

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccc5c(sc6c5ccc5ccc7ccccc7c56)c4-c4ccccc4)n3)c2)cc1.
What is the InChIKey of 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?
The InChIKey is OKUFGBLRPHCYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N3S/c1-4-13-30(14-5-1)35-20-12-21-36(29-35)46-48-45(34-18-8-3-9-19-34)49-47(50-46)40-28-27-39-38-26-25-33-24-23-31-15-10-11-22-37(31)41(33)43(38)51-44(39)42(40)32-16-6-2-7-17-32/h1-29H.
What are the key properties of 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?
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 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-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 is sourced from PubChem (CID 170268641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).