2-fluoranthen-2-yl-4-phenyl-6-(10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-5-yl)-1,3,5-triazine

C45H25N3S — CID 163938500

IUPAC2-fluoranthen-2-yl-4-phenyl-6-(10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-5-yl)-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3cc4c5c(cccc5c3)-c3ccccc3-4)nc(-c3cccc4sc5cc6ccc7ccccc7c6cc5c34)n2)cc1
InChIInChI=1S/C45H25N3S/c1-2-11-27(12-3-1)43-46-44(30-22-29-13-8-17-34-32-15-6-7-16-33(32)37(23-30)41(29)34)48-45(47-43)35-18-9-19-39-42(35)38-25-36-28(24-40(38)49-39)21-20-26-10-4-5-14-31(26)36/h1-25H
InChIKeyROXUYWPSVISJDD-UHFFFAOYSA-N
MW639.78 g/mol
LogP12.35
Rot. Bonds3

About 2-fluoranthen-2-yl-4-phenyl-6-(10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-5-yl)-1,3,5-triazine

2-fluoranthen-2-yl-4-phenyl-6-(10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-5-yl)-1,3,5-triazine (PubChem CID 163938500) has the molecular formula C45H25N3S and a molecular weight of 639.78 g/mol. Its IUPAC name is 2-fluoranthen-2-yl-4-phenyl-6-(10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-5-yl)-1,3,5-triazine.

Molecular Properties

Compound Name2-fluoranthen-2-yl-4-phenyl-6-(10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-5-yl)-1,3,5-triazine
PubChem CID163938500
Molecular FormulaC45H25N3S
Molecular Weight639.78 g/mol
Exact Mass639.18
IUPAC Name2-fluoranthen-2-yl-4-phenyl-6-(10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-5-yl)-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3cc4c5c(cccc5c3)-c3ccccc3-4)nc(-c3cccc4sc5cc6ccc7ccccc7c6cc5c34)n2)cc1
InChIInChI=1S/C45H25N3S/c1-2-11-27(12-3-1)43-46-44(30-22-29-13-8-17-34-32-15-6-7-16-33(32)37(23-30)41(29)34)48-45(47-43)35-18-9-19-39-42(35)38-25-36-28(24-40(38)49-39)21-20-26-10-4-5-14-31(26)36/h1-25H
InChIKeyROXUYWPSVISJDD-UHFFFAOYSA-N
XLogP12.35
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.78
LogP ≤ 512.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-fluoranthen-2-yl-4-phenyl-6-(10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-5-yl)-1,3,5-triazine with MolForge

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Related Compounds

2-phenyl-4-(7-phenylnaphthalen-2-yl)-6-(10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-5-yl)-1,3,5-triazine
CID 166848577
2-naphthalen-1-yl-4-naphtho[2,3-b][1]benzothiol-1-yl-6-phenyl-1,3,5-triazine
CID 146980684
2-(8-chrysen-2-yldibenzothiophen-1-yl)-4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazine
CID 155762434
2-[3-(4-naphthalen-2-ylphenyl)phenyl]-4-naphtho[2,3-b][1]benzothiol-1-yl-6-phenyl-1,3,5-triazine
CID 169053871
2-(6-naphtho[2,3-b][1]benzothiol-1-yldibenzofuran-1-yl)-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine
CID 166741574
2-dibenzothiophen-1-yl-4-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-5-yl)-6-phenyl-1,3,5-triazine
CID 166848565
2-phenyl-4-(4-phenylnaphthalen-1-yl)-6-(11-thiahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2(14),3,5,7,9,12,15,17,19(23),20-undecaen-6-yl)-1,3,5-triazine
CID 166848111
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-naphthalen-2-yl-4-phenyl-6-[4-(11-thiahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2(14),3,5,7,9,12,15,17,19(23),20-undecaen-6-yl)naphthalen-1-yl]-1,3,5-triazine
CID 163885835
2-(8-chrysen-2-yldibenzothiophen-1-yl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine
CID 134199250
2-phenanthren-2-yl-4-(9-phenyldibenzothiophen-3-yl)-6-(4-phenylphenyl)-1,3,5-triazine;2-(9-phenyldibenzothiophen-3-yl)-4-(4-phenylphenyl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine;2-(9-phenyldibenzothiophen-3-yl)-4-(4-phenylphenyl)-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 165094130
2-(4-naphthalen-2-ylphenyl)-4-phenyl-6-(7-phenyldibenzothiophen-1-yl)-1,3,5-triazine
CID 154934432

Frequently Asked Questions

What is the IUPAC name of 2-fluoranthen-2-yl-4-phenyl-6-(10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-5-yl)-1,3,5-triazine?
The IUPAC name of 2-fluoranthen-2-yl-4-phenyl-6-(10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-5-yl)-1,3,5-triazine (CID 163938500) is 2-fluoranthen-2-yl-4-phenyl-6-(10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-5-yl)-1,3,5-triazine.
What is the SMILES notation for 2-fluoranthen-2-yl-4-phenyl-6-(10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-5-yl)-1,3,5-triazine?
The canonical SMILES for 2-fluoranthen-2-yl-4-phenyl-6-(10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-5-yl)-1,3,5-triazine is c1ccc(-c2nc(-c3cc4c5c(cccc5c3)-c3ccccc3-4)nc(-c3cccc4sc5cc6ccc7ccccc7c6cc5c34)n2)cc1.
What is the InChIKey of 2-fluoranthen-2-yl-4-phenyl-6-(10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-5-yl)-1,3,5-triazine?
The InChIKey is ROXUYWPSVISJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H25N3S/c1-2-11-27(12-3-1)43-46-44(30-22-29-13-8-17-34-32-15-6-7-16-33(32)37(23-30)41(29)34)48-45(47-43)35-18-9-19-39-42(35)38-25-36-28(24-40(38)49-39)21-20-26-10-4-5-14-31(26)36/h1-25H.
What are the key properties of 2-fluoranthen-2-yl-4-phenyl-6-(10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-5-yl)-1,3,5-triazine?
2-fluoranthen-2-yl-4-phenyl-6-(10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-5-yl)-1,3,5-triazine has a molecular weight of 639.78 g/mol, XLogP of 12.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoranthen-2-yl-4-phenyl-6-(10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-5-yl)-1,3,5-triazine is sourced from PubChem (CID 163938500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).