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

C45H33N3OS — CID 163501661

IUPAC2-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
SMILESCC1(C)c2ccccc2-c2cc3c(cc2C1(C)C)sc1ccc(-c2nc(-c4ccccc4)nc(-c4cccc5oc6ccccc6c45)n2)cc13
InChIInChI=1S/C45H33N3OS/c1-44(2)34-18-10-8-15-28(34)31-24-33-32-23-27(21-22-38(32)50-39(33)25-35(31)45(44,3)4)42-46-41(26-13-6-5-7-14-26)47-43(48-42)30-17-12-20-37-40(30)29-16-9-11-19-36(29)49-37/h5-25H,1-4H3
InChIKeyDHYGOSJAXRZEJU-UHFFFAOYSA-N
MW663.85 g/mol
LogP12.38
Rot. Bonds3

About 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

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 (PubChem CID 163501661) 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-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.

Molecular Properties

Compound Name2-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
PubChem CID163501661
Molecular FormulaC45H33N3OS
Molecular Weight663.85 g/mol
Exact Mass663.23
IUPAC Name2-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
SMILESCC1(C)c2ccccc2-c2cc3c(cc2C1(C)C)sc1ccc(-c2nc(-c4ccccc4)nc(-c4cccc5oc6ccccc6c45)n2)cc13
InChIInChI=1S/C45H33N3OS/c1-44(2)34-18-10-8-15-28(34)31-24-33-32-23-27(21-22-38(32)50-39(33)25-35(31)45(44,3)4)42-46-41(26-13-6-5-7-14-26)47-43(48-42)30-17-12-20-37-40(30)29-16-9-11-19-36(29)49-37/h5-25H,1-4H3
InChIKeyDHYGOSJAXRZEJU-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-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-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
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-[4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]phenyl]-6-phenyl-1,3,5-triazine
CID 155328643
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-(20,20,21,21-tetramethyl-9-oxapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-5-yl)-1,3,5-triazine
CID 163495186
2-dibenzothiophen-2-yl-4-[8-[4-(9,9-dimethylfluoren-1-yl)phenyl]dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine
CID 166003007
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-dibenzothiophen-2-yl-4-(4-phenylphenyl)-6-[8-[3-(9,9'-spirobi[fluorene]-3-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
CID 156734654
2-dibenzofuran-1-yl-4-[8-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-3-yl]-6-phenyl-1,3,5-triazine
CID 155328605
2-dibenzothiophen-2-yl-4-phenyl-6-[8-(9,9'-spirobi[fluorene]-1'-yl)dibenzofuran-1-yl]-1,3,5-triazine
CID 166002402

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)c2ccccc2-c2cc3c(cc2C1(C)C)sc1ccc(-c2nc(-c4ccccc4)nc(-c4cccc5oc6ccccc6c45)n2)cc13.
What is the InChIKey of 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?
The InChIKey is DHYGOSJAXRZEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H33N3OS/c1-44(2)34-18-10-8-15-28(34)31-24-33-32-23-27(21-22-38(32)50-39(33)25-35(31)45(44,3)4)42-46-41(26-13-6-5-7-14-26)47-43(48-42)30-17-12-20-37-40(30)29-16-9-11-19-36(29)49-37/h5-25H,1-4H3.
What are the key properties of 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?
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 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-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 is sourced from PubChem (CID 163501661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).