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

C47H27N3OS — CID 170268941

IUPAC2-dibenzofuran-2-yl-4-phenyl-6-(5-phenyl-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-6-yl)-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccc4oc5ccccc5c4c3)nc(-c3ccc4c(sc5c4ccc4ccc6ccccc6c45)c3-c3ccccc3)n2)cc1
InChIInChI=1S/C47H27N3OS/c1-3-12-29(13-4-1)42-37(25-24-36-35-23-21-30-20-19-28-11-7-8-16-33(28)41(30)43(35)52-44(36)42)47-49-45(31-14-5-2-6-15-31)48-46(50-47)32-22-26-40-38(27-32)34-17-9-10-18-39(34)51-40/h1-27H
InChIKeyXKRHVDZDZJDLRY-UHFFFAOYSA-N
MW681.82 g/mol
LogP13.11
Rot. Bonds4

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

2-dibenzofuran-2-yl-4-phenyl-6-(5-phenyl-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-6-yl)-1,3,5-triazine (PubChem CID 170268941) has the molecular formula C47H27N3OS and a molecular weight of 681.82 g/mol. Its IUPAC name is 2-dibenzofuran-2-yl-4-phenyl-6-(5-phenyl-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-6-yl)-1,3,5-triazine.

Molecular Properties

Compound Name2-dibenzofuran-2-yl-4-phenyl-6-(5-phenyl-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-6-yl)-1,3,5-triazine
PubChem CID170268941
Molecular FormulaC47H27N3OS
Molecular Weight681.82 g/mol
Exact Mass681.19
IUPAC Name2-dibenzofuran-2-yl-4-phenyl-6-(5-phenyl-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-6-yl)-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccc4oc5ccccc5c4c3)nc(-c3ccc4c(sc5c4ccc4ccc6ccccc6c45)c3-c3ccccc3)n2)cc1
InChIInChI=1S/C47H27N3OS/c1-3-12-29(13-4-1)42-37(25-24-36-35-23-21-30-20-19-28-11-7-8-16-33(28)41(30)43(35)52-44(36)42)47-49-45(31-14-5-2-6-15-31)48-46(50-47)32-22-26-40-38(27-32)34-17-9-10-18-39(34)51-40/h1-27H
InChIKeyXKRHVDZDZJDLRY-UHFFFAOYSA-N
XLogP13.11
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.82
LogP ≤ 513.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

2-dibenzofuran-1-yl-4-phenyl-6-(5-phenyl-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-6-yl)-1,3,5-triazine
CID 170268720
2-phenyl-4-(4-phenylphenyl)-6-(5-phenyl-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-6-yl)-1,3,5-triazine
CID 170268560
2-dibenzofuran-2-yl-4-phenyl-6-(5-phenyl-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-7-yl)-1,3,5-triazine
CID 170268951
2-phenyl-4-(3-phenylphenyl)-6-(5-phenyl-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-6-yl)-1,3,5-triazine
CID 170268641
2-dibenzofuran-2-yl-4-phenanthren-4-yl-6-phenyl-1,3,5-triazine
CID 169278620
2-dibenzofuran-3-yl-4-phenyl-6-[1-(6-phenyldibenzothiophen-4-yl)phenanthren-4-yl]-1,3,5-triazine
CID 139404323
2-dibenzofuran-2-yl-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine
CID 176617028
2-dibenzofuran-3-yl-4-phenyl-6-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-17-yl)-1,3,5-triazine
CID 170268751
2-dibenzofuran-2-yl-4-phenyl-6-picen-3-yl-1,3,5-triazine
CID 167087578
2-naphthalen-2-yl-4-(1-phenyldibenzofuran-2-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 176616808
2-dibenzofuran-3-yl-4-phenyl-6-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1,4,6,8,10,12,14,16,18,20-decaen-12-yl)-1,3,5-triazine
CID 170268755
2,4-diphenyl-6-(1-triphenylen-2-yldibenzofuran-2-yl)-1,3,5-triazine
CID 142491356

Frequently Asked Questions

What is the IUPAC name of 2-dibenzofuran-2-yl-4-phenyl-6-(5-phenyl-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-6-yl)-1,3,5-triazine?
The IUPAC name of 2-dibenzofuran-2-yl-4-phenyl-6-(5-phenyl-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-6-yl)-1,3,5-triazine (CID 170268941) is 2-dibenzofuran-2-yl-4-phenyl-6-(5-phenyl-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-6-yl)-1,3,5-triazine.
What is the SMILES notation for 2-dibenzofuran-2-yl-4-phenyl-6-(5-phenyl-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-6-yl)-1,3,5-triazine?
The canonical SMILES for 2-dibenzofuran-2-yl-4-phenyl-6-(5-phenyl-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-6-yl)-1,3,5-triazine is c1ccc(-c2nc(-c3ccc4oc5ccccc5c4c3)nc(-c3ccc4c(sc5c4ccc4ccc6ccccc6c45)c3-c3ccccc3)n2)cc1.
What is the InChIKey of 2-dibenzofuran-2-yl-4-phenyl-6-(5-phenyl-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-6-yl)-1,3,5-triazine?
The InChIKey is XKRHVDZDZJDLRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H27N3OS/c1-3-12-29(13-4-1)42-37(25-24-36-35-23-21-30-20-19-28-11-7-8-16-33(28)41(30)43(35)52-44(36)42)47-49-45(31-14-5-2-6-15-31)48-46(50-47)32-22-26-40-38(27-32)34-17-9-10-18-39(34)51-40/h1-27H.
What are the key properties of 2-dibenzofuran-2-yl-4-phenyl-6-(5-phenyl-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-6-yl)-1,3,5-triazine?
2-dibenzofuran-2-yl-4-phenyl-6-(5-phenyl-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-6-yl)-1,3,5-triazine has a molecular weight of 681.82 g/mol, XLogP of 13.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibenzofuran-2-yl-4-phenyl-6-(5-phenyl-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-6-yl)-1,3,5-triazine is sourced from PubChem (CID 170268941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).