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

C45H27N3S — CID 166848577

IUPAC2-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
SMILESc1ccc(-c2ccc3ccc(-c4nc(-c5ccccc5)nc(-c5cccc6sc7cc8ccc9ccccc9c8cc7c56)n4)cc3c2)cc1
InChIInChI=1S/C45H27N3S/c1-3-10-28(11-4-1)32-21-18-29-19-23-34(25-35(29)24-32)44-46-43(31-13-5-2-6-14-31)47-45(48-44)37-16-9-17-40-42(37)39-27-38-33(26-41(39)49-40)22-20-30-12-7-8-15-36(30)38/h1-27H
InChIKeyBJVKAMOVQRGJRS-UHFFFAOYSA-N
MW641.80 g/mol
LogP12.37
Rot. Bonds4

About 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

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 (PubChem CID 166848577) has the molecular formula C45H27N3S and a molecular weight of 641.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID166848577
Molecular FormulaC45H27N3S
Molecular Weight641.80 g/mol
Exact Mass641.19
IUPAC Name2-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
SMILESc1ccc(-c2ccc3ccc(-c4nc(-c5ccccc5)nc(-c5cccc6sc7cc8ccc9ccccc9c8cc7c56)n4)cc3c2)cc1
InChIInChI=1S/C45H27N3S/c1-3-10-28(11-4-1)32-21-18-29-19-23-34(25-35(29)24-32)44-46-43(31-13-5-2-6-14-31)47-45(48-44)37-16-9-17-40-42(37)39-27-38-33(26-41(39)49-40)22-20-30-12-7-8-15-36(30)38/h1-27H
InChIKeyBJVKAMOVQRGJRS-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'}

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Related Compounds

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-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
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-(8-chrysen-2-yldibenzothiophen-1-yl)-4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazine
CID 155762434
2-(4-naphthalen-2-ylphenyl)-4-phenyl-6-(7-phenyldibenzothiophen-1-yl)-1,3,5-triazine
CID 154934432
2-dibenzothiophen-1-yl-4-(7-naphthalen-2-ylnaphthalen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 176588371
2-naphthalen-1-yl-4-naphtho[3,2-b][1]benzothiol-8-yl-6-phenyl-1,3,5-triazine;2-naphthalen-1-yl-4-naphtho[7,6-b][1]benzothiol-7-yl-6-phenyl-1,3,5-triazine;2-naphthalen-2-yl-4-naphtho[2,3-b][1]benzothiol-9-yl-6-phenyl-1,3,5-triazine;2-naphthalen-2-yl-4-naphtho[6,7-b][1]benzothiol-10-yl-6-phenyl-1,3,5-triazine;2-naphtho[7,6-b][1]benzothiol-7-yl-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 159558563
2-dibenzothiophen-1-yl-4-naphthalen-2-yl-6-[4-(2-phenylphenyl)phenyl]-1,3,5-triazine
CID 177119775
2-(4-dibenzothiophen-1-ylphenyl)-4-naphthalen-1-yl-6-(4-phenylphenyl)-1,3,5-triazine;2-(4-dibenzothiophen-1-ylphenyl)-4-naphthalen-2-yl-6-(4-phenylphenyl)-1,3,5-triazine;2-(4-dibenzothiophen-1-ylphenyl)-4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazine;2-(4-dibenzothiophen-1-ylphenyl)-4-(4-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazine
CID 159324879
2-naphthalen-1-yl-4-naphtho[2,3-b][1]benzothiol-1-yl-6-phenyl-1,3,5-triazine
CID 146980684
2-(3-naphthalen-2-ylphenyl)-4-(4-phenylphenyl)-6-[6-(4-phenylphenyl)dibenzothiophen-1-yl]-1,3,5-triazine
CID 164808570
2-(3-naphthalen-2-ylphenyl)-4-(4-phenylphenyl)-6-[6-(3-phenylphenyl)dibenzothiophen-1-yl]-1,3,5-triazine
CID 164808507

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2ccc3ccc(-c4nc(-c5ccccc5)nc(-c5cccc6sc7cc8ccc9ccccc9c8cc7c56)n4)cc3c2)cc1.
What is the InChIKey of 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?
The InChIKey is BJVKAMOVQRGJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N3S/c1-3-10-28(11-4-1)32-21-18-29-19-23-34(25-35(29)24-32)44-46-43(31-13-5-2-6-14-31)47-45(48-44)37-16-9-17-40-42(37)39-27-38-33(26-41(39)49-40)22-20-30-12-7-8-15-36(30)38/h1-27H.
What are the key properties of 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?
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 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-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 is sourced from PubChem (CID 166848577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).