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

C47H27N3S — CID 163645443

IUPAC2,4-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
SMILESc1ccc2cc(-c3nc(-c4ccc5ccccc5c4)nc(-c4cc5ccc6ccccc6c5c5sc6ccc7ccccc7c6c45)n3)ccc2c1
InChIInChI=1S/C47H27N3S/c1-3-13-32-25-35(21-17-28(32)9-1)45-48-46(36-22-18-29-10-2-4-14-33(29)26-36)50-47(49-45)39-27-34-20-19-30-11-5-7-15-37(30)41(34)44-43(39)42-38-16-8-6-12-31(38)23-24-40(42)51-44/h1-27H
InChIKeyIHVBTKVMHSYNDG-UHFFFAOYSA-N
MW665.82 g/mol
LogP13.01
Rot. Bonds3

About 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

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 (PubChem CID 163645443) has the molecular formula C47H27N3S and a molecular weight of 665.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,4-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
PubChem CID163645443
Molecular FormulaC47H27N3S
Molecular Weight665.82 g/mol
Exact Mass665.19
IUPAC Name2,4-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
SMILESc1ccc2cc(-c3nc(-c4ccc5ccccc5c4)nc(-c4cc5ccc6ccccc6c5c5sc6ccc7ccccc7c6c45)n3)ccc2c1
InChIInChI=1S/C47H27N3S/c1-3-13-32-25-35(21-17-28(32)9-1)45-48-46(36-22-18-29-10-2-4-14-33(29)26-36)50-47(49-45)39-27-34-20-19-30-11-5-7-15-37(30)41(34)44-43(39)42-38-16-8-6-12-31(38)23-24-40(42)51-44/h1-27H
InChIKeyIHVBTKVMHSYNDG-UHFFFAOYSA-N
XLogP13.01
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.82
LogP ≤ 513.01
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-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 with MolForge

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Related Compounds

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-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-dibenzofuran-1-yl-4-naphthalen-2-yl-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 163519899
2-dibenzofuran-1-yl-4-phenyl-6-[4-(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)naphthalen-1-yl]-1,3,5-triazine
CID 163678068
2-(9-chloronaphtho[2,1-b][1]benzothiol-8-yl)-4-naphthalen-1-yl-6-naphthalen-2-yl-1,3,5-triazine
CID 155040517
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-[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-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-naphthalen-2-ylphenyl)-4-naphtho[2,1-b][1]benzothiol-6-yl-6-phenyl-1,3,5-triazine
CID 166042750
2-benzo[c]phenanthren-1-yl-4,6-dinaphthalen-2-yl-1,3,5-triazine
CID 159756305
2-(4-naphthalen-2-ylphenyl)-4-naphtho[2,1-b][1]benzothiol-9-yl-6-phenyl-1,3,5-triazine
CID 166042775
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc2cc(-c3nc(-c4ccc5ccccc5c4)nc(-c4cc5ccc6ccccc6c5c5sc6ccc7ccccc7c6c45)n3)ccc2c1.
What is the InChIKey of 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?
The InChIKey is IHVBTKVMHSYNDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H27N3S/c1-3-13-32-25-35(21-17-28(32)9-1)45-48-46(36-22-18-29-10-2-4-14-33(29)26-36)50-47(49-45)39-27-34-20-19-30-11-5-7-15-37(30)41(34)44-43(39)42-38-16-8-6-12-31(38)23-24-40(42)51-44/h1-27H.
What are the key properties of 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?
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 has a molecular weight of 665.82 g/mol, XLogP of 13.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163645443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).