2-phenyl-4-(4-pyridin-3-ylphenyl)-6-(3-thiaheptacyclo[15.12.0.02,14.04,13.07,12.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaen-6-yl)-1,3,5-triazine

C48H28N4S — CID 154600386

IUPAC2-phenyl-4-(4-pyridin-3-ylphenyl)-6-(3-thiaheptacyclo[15.12.0.02,14.04,13.07,12.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaen-6-yl)-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccc(-c4cccnc4)cc3)nc(-c3cc4sc5c(ccc6c7ccccc7c7ccccc7c65)c4c4ccccc34)n2)cc1
InChIInChI=1S/C48H28N4S/c1-2-11-30(12-3-1)46-50-47(31-22-20-29(21-23-31)32-13-10-26-49-28-32)52-48(51-46)41-27-42-43(37-18-8-7-17-36(37)41)40-25-24-39-35-16-5-4-14-33(35)34-15-6-9-19-38(34)44(39)45(40)53-42/h1-28H
InChIKeyJHTRYIYHRZNXDP-UHFFFAOYSA-N
MW692.85 g/mol
LogP12.92
Rot. Bonds4

About 2-phenyl-4-(4-pyridin-3-ylphenyl)-6-(3-thiaheptacyclo[15.12.0.02,14.04,13.07,12.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaen-6-yl)-1,3,5-triazine

2-phenyl-4-(4-pyridin-3-ylphenyl)-6-(3-thiaheptacyclo[15.12.0.02,14.04,13.07,12.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaen-6-yl)-1,3,5-triazine (PubChem CID 154600386) has the molecular formula C48H28N4S and a molecular weight of 692.85 g/mol. Its IUPAC name is 2-phenyl-4-(4-pyridin-3-ylphenyl)-6-(3-thiaheptacyclo[15.12.0.02,14.04,13.07,12.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaen-6-yl)-1,3,5-triazine.

Molecular Properties

Compound Name2-phenyl-4-(4-pyridin-3-ylphenyl)-6-(3-thiaheptacyclo[15.12.0.02,14.04,13.07,12.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaen-6-yl)-1,3,5-triazine
PubChem CID154600386
Molecular FormulaC48H28N4S
Molecular Weight692.85 g/mol
Exact Mass692.20
IUPAC Name2-phenyl-4-(4-pyridin-3-ylphenyl)-6-(3-thiaheptacyclo[15.12.0.02,14.04,13.07,12.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaen-6-yl)-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccc(-c4cccnc4)cc3)nc(-c3cc4sc5c(ccc6c7ccccc7c7ccccc7c65)c4c4ccccc34)n2)cc1
InChIInChI=1S/C48H28N4S/c1-2-11-30(12-3-1)46-50-47(31-22-20-29(21-23-31)32-13-10-26-49-28-32)52-48(51-46)41-27-42-43(37-18-8-7-17-36(37)41)40-25-24-39-35-16-5-4-14-33(35)34-15-6-9-19-38(34)44(39)45(40)53-42/h1-28H
InChIKeyJHTRYIYHRZNXDP-UHFFFAOYSA-N
XLogP12.92
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.85
LogP ≤ 512.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-phenyl-4-(4-pyridin-3-ylphenyl)-6-(3-thiaheptacyclo[15.12.0.02,14.04,13.07,12.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaen-6-yl)-1,3,5-triazine with MolForge

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Related Compounds

2-benzo[c]phenanthren-5-yl-4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine
CID 130263855
2,4-diphenyl-6-[3-(4-pyridin-3-ylphenyl)naphthalen-1-yl]-1,3,5-triazine
CID 118952098
2-[3,5-di(dibenzothiophen-4-yl)phenyl]-4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine
CID 130261995
2-phenyl-4-(4-phenylphenyl)-6-[4-[4-(4-pyridin-3-ylphenyl)naphthalen-1-yl]phenyl]-1,3,5-triazine
CID 165168483
2-phenyl-4-(4-phenylphenyl)-6-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)-1,3,5-triazine
CID 170268392
2-phenyl-4-(4-pyridin-3-ylphenyl)-6-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)-1,3,5-triazine
CID 149380850
2-phenyl-4-(4-phenylphenyl)-6-(9-thiahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),4,6,11,13,15,17,19,21-undecaen-7-yl)-1,3,5-triazine
CID 166846728
2-[8-(4-naphthalen-2-ylphenyl)naphtho[2,1-b][1]benzothiol-5-yl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 164707411
4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine
CID 130263534
2-phenyl-4-(2-phenylphenyl)-6-[4-[4-(4-pyridin-3-ylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 165168395
2-[3-bromo-5-(4-pyridin-3-ylphenyl)phenyl]-4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazine
CID 152888267
2-(9-chloronaphtho[2,1-b][1]benzothiol-5-yl)-4,6-diphenyl-1,3,5-triazine
CID 164707659

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-(4-pyridin-3-ylphenyl)-6-(3-thiaheptacyclo[15.12.0.02,14.04,13.07,12.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaen-6-yl)-1,3,5-triazine?
The IUPAC name of 2-phenyl-4-(4-pyridin-3-ylphenyl)-6-(3-thiaheptacyclo[15.12.0.02,14.04,13.07,12.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaen-6-yl)-1,3,5-triazine (CID 154600386) is 2-phenyl-4-(4-pyridin-3-ylphenyl)-6-(3-thiaheptacyclo[15.12.0.02,14.04,13.07,12.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaen-6-yl)-1,3,5-triazine.
What is the SMILES notation for 2-phenyl-4-(4-pyridin-3-ylphenyl)-6-(3-thiaheptacyclo[15.12.0.02,14.04,13.07,12.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaen-6-yl)-1,3,5-triazine?
The canonical SMILES for 2-phenyl-4-(4-pyridin-3-ylphenyl)-6-(3-thiaheptacyclo[15.12.0.02,14.04,13.07,12.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaen-6-yl)-1,3,5-triazine is c1ccc(-c2nc(-c3ccc(-c4cccnc4)cc3)nc(-c3cc4sc5c(ccc6c7ccccc7c7ccccc7c65)c4c4ccccc34)n2)cc1.
What is the InChIKey of 2-phenyl-4-(4-pyridin-3-ylphenyl)-6-(3-thiaheptacyclo[15.12.0.02,14.04,13.07,12.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaen-6-yl)-1,3,5-triazine?
The InChIKey is JHTRYIYHRZNXDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28N4S/c1-2-11-30(12-3-1)46-50-47(31-22-20-29(21-23-31)32-13-10-26-49-28-32)52-48(51-46)41-27-42-43(37-18-8-7-17-36(37)41)40-25-24-39-35-16-5-4-14-33(35)34-15-6-9-19-38(34)44(39)45(40)53-42/h1-28H.
What are the key properties of 2-phenyl-4-(4-pyridin-3-ylphenyl)-6-(3-thiaheptacyclo[15.12.0.02,14.04,13.07,12.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaen-6-yl)-1,3,5-triazine?
2-phenyl-4-(4-pyridin-3-ylphenyl)-6-(3-thiaheptacyclo[15.12.0.02,14.04,13.07,12.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaen-6-yl)-1,3,5-triazine has a molecular weight of 692.85 g/mol, XLogP of 12.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4-(4-pyridin-3-ylphenyl)-6-(3-thiaheptacyclo[15.12.0.02,14.04,13.07,12.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaen-6-yl)-1,3,5-triazine is sourced from PubChem (CID 154600386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).