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

C49H29N3S — CID 166845524

IUPAC2-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
SMILESc1ccc(-c2ccc(-c3nc(-c4ccc5ccccc5c4)nc(-c4cc5ccc6ccccc6c5c5sc6c7ccccc7ccc6c45)n3)cc2)cc1
InChIInChI=1S/C49H29N3S/c1-2-10-30(11-3-1)32-18-22-35(23-19-32)47-50-48(38-25-20-31-12-4-5-15-36(31)28-38)52-49(51-47)42-29-37-24-21-33-13-6-8-16-39(33)43(37)46-44(42)41-27-26-34-14-7-9-17-40(34)45(41)53-46/h1-29H
InChIKeyIMVOQXNQNVHQMX-UHFFFAOYSA-N
MW691.86 g/mol
LogP13.52
Rot. Bonds4

About 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

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 (PubChem CID 166845524) has the molecular formula C49H29N3S and a molecular weight of 691.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID166845524
Molecular FormulaC49H29N3S
Molecular Weight691.86 g/mol
Exact Mass691.21
IUPAC Name2-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
SMILESc1ccc(-c2ccc(-c3nc(-c4ccc5ccccc5c4)nc(-c4cc5ccc6ccccc6c5c5sc6c7ccccc7ccc6c45)n3)cc2)cc1
InChIInChI=1S/C49H29N3S/c1-2-10-30(11-3-1)32-18-22-35(23-19-32)47-50-48(38-25-20-31-12-4-5-15-36(31)28-38)52-49(51-47)42-29-37-24-21-33-13-6-8-16-39(33)43(37)46-44(42)41-27-26-34-14-7-9-17-40(34)45(41)53-46/h1-29H
InChIKeyIMVOQXNQNVHQMX-UHFFFAOYSA-N
XLogP13.52
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.86
LogP ≤ 513.52
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-(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 with MolForge

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Related Compounds

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
9-phenyl-3-[4-phenyl-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-triazin-2-yl]carbazole
CID 166845570
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
2,4-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-(3-naphtho[1,2-b][1]benzothiol-3-ylnaphthalen-1-yl)-6-phenyl-1,3,5-triazine
CID 163642676
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-(4-naphthalen-2-ylphenyl)-4-naphtho[2,1-b][1]benzothiol-6-yl-6-phenyl-1,3,5-triazine
CID 166042750
2-naphtho[1,2-b][1]benzothiol-6-yl-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 174310512
2-benzo[g]phenanthren-3-yl-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 158860815
2-naphthalen-2-yl-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine
CID 121287323

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2ccc(-c3nc(-c4ccc5ccccc5c4)nc(-c4cc5ccc6ccccc6c5c5sc6c7ccccc7ccc6c45)n3)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is IMVOQXNQNVHQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29N3S/c1-2-10-30(11-3-1)32-18-22-35(23-19-32)47-50-48(38-25-20-31-12-4-5-15-36(31)28-38)52-49(51-47)42-29-37-24-21-33-13-6-8-16-39(33)43(37)46-44(42)41-27-26-34-14-7-9-17-40(34)45(41)53-46/h1-29H.
What are the key properties of 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?
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 has a molecular weight of 691.86 g/mol, XLogP of 13.52, 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-(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 is sourced from PubChem (CID 166845524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).