2-phenyl-4-(4-phenylphenyl)-6-(18-thiahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-6-yl)-1,3,5-triazine

C45H27N3S — CID 164721675

IUPAC2-phenyl-4-(4-phenylphenyl)-6-(18-thiahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-6-yl)-1,3,5-triazine
SMILESc1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc5c(ccc6ccc7ccc8sc9ccccc9c8c7c65)c4)n3)cc2)cc1
InChIInChI=1S/C45H27N3S/c1-3-9-28(10-4-1)29-15-20-33(21-16-29)44-46-43(32-11-5-2-6-12-32)47-45(48-44)35-23-25-36-34(27-35)22-19-30-17-18-31-24-26-39-42(41(31)40(30)36)37-13-7-8-14-38(37)49-39/h1-27H
InChIKeyUPHMHFRSFANHQW-UHFFFAOYSA-N
MW641.80 g/mol
LogP12.37
Rot. Bonds4

About 2-phenyl-4-(4-phenylphenyl)-6-(18-thiahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-6-yl)-1,3,5-triazine

2-phenyl-4-(4-phenylphenyl)-6-(18-thiahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-6-yl)-1,3,5-triazine (PubChem CID 164721675) has the molecular formula C45H27N3S and a molecular weight of 641.80 g/mol. Its IUPAC name is 2-phenyl-4-(4-phenylphenyl)-6-(18-thiahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-6-yl)-1,3,5-triazine.

Molecular Properties

Compound Name2-phenyl-4-(4-phenylphenyl)-6-(18-thiahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-6-yl)-1,3,5-triazine
PubChem CID164721675
Molecular FormulaC45H27N3S
Molecular Weight641.80 g/mol
Exact Mass641.19
IUPAC Name2-phenyl-4-(4-phenylphenyl)-6-(18-thiahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-6-yl)-1,3,5-triazine
SMILESc1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc5c(ccc6ccc7ccc8sc9ccccc9c8c7c65)c4)n3)cc2)cc1
InChIInChI=1S/C45H27N3S/c1-3-9-28(10-4-1)29-15-20-33(21-16-29)44-46-43(32-11-5-2-6-12-32)47-45(48-44)35-23-25-36-34(27-35)22-19-30-17-18-31-24-26-39-42(41(31)40(30)36)37-13-7-8-14-38(37)49-39/h1-27H
InChIKeyUPHMHFRSFANHQW-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-phenyl-4-(4-phenylphenyl)-6-(18-thiahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-6-yl)-1,3,5-triazine with MolForge

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Related Compounds

2-naphtho[2,1-b][1]benzothiol-3-yl-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine
CID 155473967
2-phenyl-4-(4-phenylphenyl)-6-(22-thiahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-5-yl)-1,3,5-triazine
CID 152878065
2-naphtho[2,1-b][1]benzothiol-1-yl-4,6-diphenyl-1,3,5-triazine;2-naphtho[2,1-b][1]benzothiol-2-yl-4,6-diphenyl-1,3,5-triazine;2-naphtho[2,1-b][1]benzothiol-3-yl-4,6-diphenyl-1,3,5-triazine;2-naphtho[2,1-b][1]benzothiol-4-yl-4,6-diphenyl-1,3,5-triazine
CID 162207271
2-[3-(3-naphtho[2,1-b][1]benzothiol-2-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 134430175
2-(4-naphthalen-2-ylphenyl)-4-naphtho[2,1-b][1]benzothiol-9-yl-6-phenyl-1,3,5-triazine
CID 166042775
2,4-dinaphthalen-1-yl-6-naphtho[2,1-b][1]benzothiol-2-yl-1,3,5-triazine;2,4-dinaphthalen-2-yl-6-naphtho[2,1-b][1]benzothiol-4-yl-1,3,5-triazine;2-naphthalen-1-yl-4-naphthalen-2-yl-6-naphtho[2,1-b][1]benzothiol-3-yl-1,3,5-triazine;2-naphthalen-1-yl-4-naphtho[2,1-b][1]benzothiol-1-yl-6-phenyl-1,3,5-triazine
CID 159219658
2,4-diphenyl-6-[3-(22-thiahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-yl)phenyl]-1,3,5-triazine;2-[3-(22-oxahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 165060528
2-dibenzothiophen-2-yl-4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 167412951
2-dibenzothiophen-3-yl-4-phenyl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine
CID 156673310
2-benzo[g]phenanthren-3-yl-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 158860815
2-[4-[2-(4-phenanthren-2-ylphenyl)dibenzothiophen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 142491022
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

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-(4-phenylphenyl)-6-(18-thiahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-6-yl)-1,3,5-triazine?
The IUPAC name of 2-phenyl-4-(4-phenylphenyl)-6-(18-thiahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-6-yl)-1,3,5-triazine (CID 164721675) is 2-phenyl-4-(4-phenylphenyl)-6-(18-thiahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-6-yl)-1,3,5-triazine.
What is the SMILES notation for 2-phenyl-4-(4-phenylphenyl)-6-(18-thiahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-6-yl)-1,3,5-triazine?
The canonical SMILES for 2-phenyl-4-(4-phenylphenyl)-6-(18-thiahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-6-yl)-1,3,5-triazine is c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc5c(ccc6ccc7ccc8sc9ccccc9c8c7c65)c4)n3)cc2)cc1.
What is the InChIKey of 2-phenyl-4-(4-phenylphenyl)-6-(18-thiahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-6-yl)-1,3,5-triazine?
The InChIKey is UPHMHFRSFANHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N3S/c1-3-9-28(10-4-1)29-15-20-33(21-16-29)44-46-43(32-11-5-2-6-12-32)47-45(48-44)35-23-25-36-34(27-35)22-19-30-17-18-31-24-26-39-42(41(31)40(30)36)37-13-7-8-14-38(37)49-39/h1-27H.
What are the key properties of 2-phenyl-4-(4-phenylphenyl)-6-(18-thiahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-6-yl)-1,3,5-triazine?
2-phenyl-4-(4-phenylphenyl)-6-(18-thiahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-6-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-(4-phenylphenyl)-6-(18-thiahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-6-yl)-1,3,5-triazine is sourced from PubChem (CID 164721675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).