2,4-diphenyl-6-[4-(14,14,15,15-tetramethyl-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,16,18,20-nonaen-6-yl)phenyl]-1,3,5-triazine

C45H35N3S — CID 163537867

IUPAC2,4-diphenyl-6-[4-(14,14,15,15-tetramethyl-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,16,18,20-nonaen-6-yl)phenyl]-1,3,5-triazine
SMILESCC1(C)c2ccccc2-c2c(ccc3c2sc2cc(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)ccc23)C1(C)C
InChIInChI=1S/C45H35N3S/c1-44(2)36-18-12-11-17-35(36)39-37(45(44,3)4)26-25-34-33-24-23-32(27-38(33)49-40(34)39)28-19-21-31(22-20-28)43-47-41(29-13-7-5-8-14-29)46-42(48-43)30-15-9-6-10-16-30/h5-27H,1-4H3
InChIKeyLEBOWCNPDFZCBJ-UHFFFAOYSA-N
MW649.86 g/mol
LogP12.14
Rot. Bonds4

About 2,4-diphenyl-6-[4-(14,14,15,15-tetramethyl-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,16,18,20-nonaen-6-yl)phenyl]-1,3,5-triazine

2,4-diphenyl-6-[4-(14,14,15,15-tetramethyl-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,16,18,20-nonaen-6-yl)phenyl]-1,3,5-triazine (PubChem CID 163537867) has the molecular formula C45H35N3S and a molecular weight of 649.86 g/mol. Its IUPAC name is 2,4-diphenyl-6-[4-(14,14,15,15-tetramethyl-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,16,18,20-nonaen-6-yl)phenyl]-1,3,5-triazine.

Molecular Properties

Compound Name2,4-diphenyl-6-[4-(14,14,15,15-tetramethyl-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,16,18,20-nonaen-6-yl)phenyl]-1,3,5-triazine
PubChem CID163537867
Molecular FormulaC45H35N3S
Molecular Weight649.86 g/mol
Exact Mass649.26
IUPAC Name2,4-diphenyl-6-[4-(14,14,15,15-tetramethyl-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,16,18,20-nonaen-6-yl)phenyl]-1,3,5-triazine
SMILESCC1(C)c2ccccc2-c2c(ccc3c2sc2cc(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)ccc23)C1(C)C
InChIInChI=1S/C45H35N3S/c1-44(2)36-18-12-11-17-35(36)39-37(45(44,3)4)26-25-34-33-24-23-32(27-38(33)49-40(34)39)28-19-21-31(22-20-28)43-47-41(29-13-7-5-8-14-29)46-42(48-43)30-15-9-6-10-16-30/h5-27H,1-4H3
InChIKeyLEBOWCNPDFZCBJ-UHFFFAOYSA-N
XLogP12.14
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.86
LogP ≤ 512.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2,4-diphenyl-6-[4-(14,14,15,15-tetramethyl-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,16,18,20-nonaen-6-yl)phenyl]-1,3,5-triazine with MolForge

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Related Compounds

2-phenyl-4-(4-phenylphenyl)-6-spiro[fluoreno[4,3-b][1]benzothiole-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-10'-yl-1,3,5-triazine
CID 153287666
2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-(9-phenylnaphtho[1,2-b][1]benzothiol-3-yl)-1,3,5-triazine
CID 155473877
2-[4-(6-dibenzothiophen-4-yldibenzothiophen-3-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 155377434
2-[2-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-10-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 118553019
CID 129022961
CID 129022961
2,4-diphenyl-6-(7-phenyldibenzothiophen-3-yl)-1,3,5-triazine
CID 154624619
2,4-diphenyl-6-[7-[4-(4-phenylphenyl)phenyl]dibenzothiophen-3-yl]-1,3,5-triazine
CID 169059274
2-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine
CID 147900482
2-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]-4-(9,9-dimethylfluoren-4-yl)-6-phenyl-1,3,5-triazine
CID 156828267
2-(4-dibenzothiophen-4-ylphenyl)-4-(9,9-dimethylfluoren-4-yl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 156828286
2,4-bis(3,5-diphenylphenyl)-6-(7-phenyldibenzothiophen-4-yl)-1,3,5-triazine
CID 165107062
2-[4-[4-(6,8-diphenyldibenzothiophen-3-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 164838501

Frequently Asked Questions

What is the IUPAC name of 2,4-diphenyl-6-[4-(14,14,15,15-tetramethyl-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,16,18,20-nonaen-6-yl)phenyl]-1,3,5-triazine?
The IUPAC name of 2,4-diphenyl-6-[4-(14,14,15,15-tetramethyl-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,16,18,20-nonaen-6-yl)phenyl]-1,3,5-triazine (CID 163537867) is 2,4-diphenyl-6-[4-(14,14,15,15-tetramethyl-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,16,18,20-nonaen-6-yl)phenyl]-1,3,5-triazine.
What is the SMILES notation for 2,4-diphenyl-6-[4-(14,14,15,15-tetramethyl-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,16,18,20-nonaen-6-yl)phenyl]-1,3,5-triazine?
The canonical SMILES for 2,4-diphenyl-6-[4-(14,14,15,15-tetramethyl-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,16,18,20-nonaen-6-yl)phenyl]-1,3,5-triazine is CC1(C)c2ccccc2-c2c(ccc3c2sc2cc(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)ccc23)C1(C)C.
What is the InChIKey of 2,4-diphenyl-6-[4-(14,14,15,15-tetramethyl-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,16,18,20-nonaen-6-yl)phenyl]-1,3,5-triazine?
The InChIKey is LEBOWCNPDFZCBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H35N3S/c1-44(2)36-18-12-11-17-35(36)39-37(45(44,3)4)26-25-34-33-24-23-32(27-38(33)49-40(34)39)28-19-21-31(22-20-28)43-47-41(29-13-7-5-8-14-29)46-42(48-43)30-15-9-6-10-16-30/h5-27H,1-4H3.
What are the key properties of 2,4-diphenyl-6-[4-(14,14,15,15-tetramethyl-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,16,18,20-nonaen-6-yl)phenyl]-1,3,5-triazine?
2,4-diphenyl-6-[4-(14,14,15,15-tetramethyl-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,16,18,20-nonaen-6-yl)phenyl]-1,3,5-triazine has a molecular weight of 649.86 g/mol, XLogP of 12.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diphenyl-6-[4-(14,14,15,15-tetramethyl-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,16,18,20-nonaen-6-yl)phenyl]-1,3,5-triazine is sourced from PubChem (CID 163537867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).