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

C45H27N3S — CID 163967954

IUPAC2-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
SMILESc1ccc(-c2nc(-c3ccc4ccccc4c3)nc(-c3ccccc3-c3cc4ccc5ccccc5c4c4sc5ccccc5c34)n2)cc1
InChIInChI=1S/C45H27N3S/c1-2-14-30(15-3-1)43-46-44(33-25-22-28-12-4-5-16-31(28)26-33)48-45(47-43)36-19-9-8-18-35(36)38-27-32-24-23-29-13-6-7-17-34(29)40(32)42-41(38)37-20-10-11-21-39(37)49-42/h1-27H
InChIKeySNLRTTDKNJXCME-UHFFFAOYSA-N
MW641.80 g/mol
LogP12.37
Rot. Bonds4

About 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

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 (PubChem CID 163967954) has the molecular formula C45H27N3S and a molecular weight of 641.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID163967954
Molecular FormulaC45H27N3S
Molecular Weight641.80 g/mol
Exact Mass641.19
IUPAC Name2-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
SMILESc1ccc(-c2nc(-c3ccc4ccccc4c3)nc(-c3ccccc3-c3cc4ccc5ccccc5c4c4sc5ccccc5c34)n2)cc1
InChIInChI=1S/C45H27N3S/c1-2-14-30(15-3-1)43-46-44(33-25-22-28-12-4-5-16-31(28)26-33)48-45(47-43)36-19-9-8-18-35(36)38-27-32-24-23-29-13-6-7-17-34(29)40(32)42-41(38)37-20-10-11-21-39(37)49-42/h1-27H
InChIKeySNLRTTDKNJXCME-UHFFFAOYSA-N
XLogP12.37
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.80
LogP ≤ 512.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-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-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-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-naphthalen-2-ylphenyl)-4-naphtho[2,1-b][1]benzothiol-6-yl-6-phenyl-1,3,5-triazine
CID 166042750
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
2,4-dinaphthalen-2-yl-6-(25-thiahexacyclo[12.11.0.02,11.03,8.015,24.016,21]pentacosa-1,3,5,7,9,11,13,15(24),16,18,20,22-dodecaen-13-yl)-1,3,5-triazine
CID 163645443
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
2-naphthalen-2-yl-4-phenyl-6-(3-thiahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl)-1,3,5-triazine
CID 164721420
2,4-diphenyl-6-[2-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-15-yl)phenyl]-1,3,5-triazine
CID 170268962
2-dibenzothiophen-1-yl-4-naphthalen-2-yl-6-[4-(2-phenylphenyl)phenyl]-1,3,5-triazine
CID 177119775
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-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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2nc(-c3ccc4ccccc4c3)nc(-c3ccccc3-c3cc4ccc5ccccc5c4c4sc5ccccc5c34)n2)cc1.
What is the InChIKey of 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?
The InChIKey is SNLRTTDKNJXCME-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N3S/c1-2-14-30(15-3-1)43-46-44(33-25-22-28-12-4-5-16-31(28)26-33)48-45(47-43)36-19-9-8-18-35(36)38-27-32-24-23-29-13-6-7-17-34(29)40(32)42-41(38)37-20-10-11-21-39(37)49-42/h1-27H.
What are the key properties of 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?
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 has a molecular weight of 641.80 g/mol, XLogP of 12.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163967954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).