2-dibenzofuran-1-yl-4-phenyl-6-(14,14,15,15-tetramethyl-9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,16(21),17,19-nonaen-18-yl)-1,3,5-triazine

C45H33N3OS — CID 163546422

IUPAC2-dibenzofuran-1-yl-4-phenyl-6-(14,14,15,15-tetramethyl-9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,16(21),17,19-nonaen-18-yl)-1,3,5-triazine
SMILESCC1(C)c2cc(-c3nc(-c4ccccc4)nc(-c4cccc5oc6ccccc6c45)n3)ccc2-c2c(ccc3sc4ccccc4c23)C1(C)C
InChIInChI=1S/C45H33N3OS/c1-44(2)32-23-24-37-40(30-16-9-11-20-36(30)50-37)39(32)28-22-21-27(25-33(28)45(44,3)4)42-46-41(26-13-6-5-7-14-26)47-43(48-42)31-17-12-19-35-38(31)29-15-8-10-18-34(29)49-35/h5-25H,1-4H3
InChIKeyKPWQTBFFTKBOKM-UHFFFAOYSA-N
MW663.85 g/mol
LogP12.38
Rot. Bonds3

About 2-dibenzofuran-1-yl-4-phenyl-6-(14,14,15,15-tetramethyl-9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,16(21),17,19-nonaen-18-yl)-1,3,5-triazine

2-dibenzofuran-1-yl-4-phenyl-6-(14,14,15,15-tetramethyl-9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,16(21),17,19-nonaen-18-yl)-1,3,5-triazine (PubChem CID 163546422) has the molecular formula C45H33N3OS and a molecular weight of 663.85 g/mol. Its IUPAC name is 2-dibenzofuran-1-yl-4-phenyl-6-(14,14,15,15-tetramethyl-9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,16(21),17,19-nonaen-18-yl)-1,3,5-triazine.

Molecular Properties

Compound Name2-dibenzofuran-1-yl-4-phenyl-6-(14,14,15,15-tetramethyl-9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,16(21),17,19-nonaen-18-yl)-1,3,5-triazine
PubChem CID163546422
Molecular FormulaC45H33N3OS
Molecular Weight663.85 g/mol
Exact Mass663.23
IUPAC Name2-dibenzofuran-1-yl-4-phenyl-6-(14,14,15,15-tetramethyl-9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,16(21),17,19-nonaen-18-yl)-1,3,5-triazine
SMILESCC1(C)c2cc(-c3nc(-c4ccccc4)nc(-c4cccc5oc6ccccc6c45)n3)ccc2-c2c(ccc3sc4ccccc4c23)C1(C)C
InChIInChI=1S/C45H33N3OS/c1-44(2)32-23-24-37-40(30-16-9-11-20-36(30)50-37)39(32)28-22-21-27(25-33(28)45(44,3)4)42-46-41(26-13-6-5-7-14-26)47-43(48-42)31-17-12-19-35-38(31)29-15-8-10-18-34(29)49-35/h5-25H,1-4H3
InChIKeyKPWQTBFFTKBOKM-UHFFFAOYSA-N
XLogP12.38
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.85
LogP ≤ 512.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-dibenzofuran-1-yl-4-phenyl-6-(14,14,15,15-tetramethyl-9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,16(21),17,19-nonaen-18-yl)-1,3,5-triazine with MolForge

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Related Compounds

2-dibenzofuran-1-yl-4-phenyl-6-(14,14,15,15-tetramethyl-10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4(9),5,7,11,16,18,20-nonaen-6-yl)-1,3,5-triazine
CID 163501661
2-dibenzofuran-1-yl-4-phenyl-6-(9,9,10,10-tetramethyl-6-phenylphenanthren-3-yl)-1,3,5-triazine
CID 163459685
2-dibenzofuran-1-yl-4-phenyl-6-(12,12,13,13-tetramethyl-17-thiahexacyclo[12.11.0.02,11.05,10.016,24.018,23]pentacosa-1(14),2(11),3,5,7,9,15,18(23),19,21,24-undecaen-21-yl)-1,3,5-triazine
CID 163992732
2-dibenzofuran-1-yl-4-phenyl-6-(12,12,13,13-tetramethyl-17-thiahexacyclo[12.11.0.02,11.05,10.016,24.018,23]pentacosa-1(14),2(11),3,5,7,9,15,18(23),19,21,24-undecaen-21-yl)-1,3,5-triazine;2,4-diphenyl-6-(12,12,13,13-tetramethyl-17-thiahexacyclo[12.11.0.02,11.05,10.016,24.018,23]pentacosa-1(14),2(11),3,5,7,9,15,18(23),19,21,24-undecaen-21-yl)-1,3,5-triazine
CID 163992731
2-(8-dibenzofuran-1-yldibenzofuran-1-yl)-4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazine
CID 166742090
2-dibenzofuran-1-yl-4-phenyl-6-(14,14,15,15-tetramethyl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16(21),17,19-nonaen-18-yl)-1,3,5-triazine;2-dibenzofuran-1-yl-4-phenyl-6-(20,20,21,21-tetramethyl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14(19),15,17-nonaen-17-yl)-1,3,5-triazine;2,4-diphenyl-6-(14,14,15,15-tetramethyl-9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,16(21),17,19-nonaen-18-yl)-1,3,5-triazine
CID 163457112
2-dibenzofuran-1-yl-4-phenyl-6-(14,14,15,15-tetramethyl-9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,16,18,20-nonaen-5-yl)-1,3,5-triazine;2-dibenzofuran-1-yl-4-phenyl-6-(14,14,15,15-tetramethyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4(9),5,7,11,16,18,20-nonaen-6-yl)-1,3,5-triazine;2,4-diphenyl-6-(14,14,15,15-tetramethyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4(9),5,7,11,16,18,20-nonaen-6-yl)-1,3,5-triazine
CID 163779363
2-dibenzofuran-1-yl-4-phenyl-6-[8-[2-(2-phenylphenyl)phenyl]dibenzothiophen-1-yl]-1,3,5-triazine
CID 140946542
2-dibenzothiophen-1-yl-4-(9,9-dimethylfluoren-4-yl)-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine
CID 170681114
2-dibenzothiophen-1-yl-4-[8-[4-(9,9-dimethylfluoren-3-yl)phenyl]dibenzofuran-1-yl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 153369475
2-(1-dibenzothiophen-1-yldibenzofuran-3-yl)-4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazine
CID 162775350
2-dibenzofuran-1-yl-4-(9,9-dimethyl-19-pentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaenyl)-6-phenyl-1,3,5-triazine;2,4-dinaphthalen-2-yl-6-[2-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-19-yl)phenyl]-1,3,5-triazine;2,4-dinaphthalen-2-yl-6-[2-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-19-yl)phenyl]-1,3,5-triazine
CID 161104346

Frequently Asked Questions

What is the IUPAC name of 2-dibenzofuran-1-yl-4-phenyl-6-(14,14,15,15-tetramethyl-9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,16(21),17,19-nonaen-18-yl)-1,3,5-triazine?
The IUPAC name of 2-dibenzofuran-1-yl-4-phenyl-6-(14,14,15,15-tetramethyl-9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,16(21),17,19-nonaen-18-yl)-1,3,5-triazine (CID 163546422) is 2-dibenzofuran-1-yl-4-phenyl-6-(14,14,15,15-tetramethyl-9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,16(21),17,19-nonaen-18-yl)-1,3,5-triazine.
What is the SMILES notation for 2-dibenzofuran-1-yl-4-phenyl-6-(14,14,15,15-tetramethyl-9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,16(21),17,19-nonaen-18-yl)-1,3,5-triazine?
The canonical SMILES for 2-dibenzofuran-1-yl-4-phenyl-6-(14,14,15,15-tetramethyl-9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,16(21),17,19-nonaen-18-yl)-1,3,5-triazine is CC1(C)c2cc(-c3nc(-c4ccccc4)nc(-c4cccc5oc6ccccc6c45)n3)ccc2-c2c(ccc3sc4ccccc4c23)C1(C)C.
What is the InChIKey of 2-dibenzofuran-1-yl-4-phenyl-6-(14,14,15,15-tetramethyl-9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,16(21),17,19-nonaen-18-yl)-1,3,5-triazine?
The InChIKey is KPWQTBFFTKBOKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H33N3OS/c1-44(2)32-23-24-37-40(30-16-9-11-20-36(30)50-37)39(32)28-22-21-27(25-33(28)45(44,3)4)42-46-41(26-13-6-5-7-14-26)47-43(48-42)31-17-12-19-35-38(31)29-15-8-10-18-34(29)49-35/h5-25H,1-4H3.
What are the key properties of 2-dibenzofuran-1-yl-4-phenyl-6-(14,14,15,15-tetramethyl-9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,16(21),17,19-nonaen-18-yl)-1,3,5-triazine?
2-dibenzofuran-1-yl-4-phenyl-6-(14,14,15,15-tetramethyl-9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,16(21),17,19-nonaen-18-yl)-1,3,5-triazine has a molecular weight of 663.85 g/mol, XLogP of 12.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibenzofuran-1-yl-4-phenyl-6-(14,14,15,15-tetramethyl-9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,16(21),17,19-nonaen-18-yl)-1,3,5-triazine is sourced from PubChem (CID 163546422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).