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

C47H27N3OS — CID 170268720

IUPAC2-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
SMILESc1ccc(-c2nc(-c3ccc4c(sc5c4ccc4ccc6ccccc6c45)c3-c3ccccc3)nc(-c3cccc4oc5ccccc5c34)n2)cc1
InChIInChI=1S/C47H27N3OS/c1-3-13-29(14-4-1)41-37(27-26-34-33-25-24-30-23-22-28-12-7-8-17-32(28)40(30)43(33)52-44(34)41)47-49-45(31-15-5-2-6-16-31)48-46(50-47)36-19-11-21-39-42(36)35-18-9-10-20-38(35)51-39/h1-27H
InChIKeyVEACXXISKYMMKI-UHFFFAOYSA-N
MW681.82 g/mol
LogP13.11
Rot. Bonds4

About 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

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 (PubChem CID 170268720) has the molecular formula C47H27N3OS and a molecular weight of 681.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID170268720
Molecular FormulaC47H27N3OS
Molecular Weight681.82 g/mol
Exact Mass681.19
IUPAC Name2-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
SMILESc1ccc(-c2nc(-c3ccc4c(sc5c4ccc4ccc6ccccc6c45)c3-c3ccccc3)nc(-c3cccc4oc5ccccc5c34)n2)cc1
InChIInChI=1S/C47H27N3OS/c1-3-13-29(14-4-1)41-37(27-26-34-33-25-24-30-23-22-28-12-7-8-17-32(28)40(30)43(33)52-44(34)41)47-49-45(31-15-5-2-6-16-31)48-46(50-47)36-19-11-21-39-42(36)35-18-9-10-20-38(35)51-39/h1-27H
InChIKeyVEACXXISKYMMKI-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-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 with MolForge

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Related Compounds

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
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-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-1-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 170268666
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-14-yl)-1,3,5-triazine
CID 170268719
2-dibenzofuran-1-yl-4-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-8-yl)-6-phenyl-1,3,5-triazine
CID 166848478
2-dibenzofuran-3-yl-4-phenyl-6-[1-(6-phenyldibenzothiophen-4-yl)phenanthren-4-yl]-1,3,5-triazine
CID 139404323
2-dibenzofuran-1-yl-4-phenyl-6-[4-(25-thiahexacyclo[12.11.0.02,11.03,8.015,24.016,21]pentacosa-1,3,5,7,9,11,13,15(24),16,18,20,22-dodecaen-13-yl)naphthalen-1-yl]-1,3,5-triazine
CID 163678068
2,4-bis(4-phenylphenyl)-6-[4-(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-5-yl)phenyl]-1,3,5-triazine
CID 139447186
2-dibenzofuran-1-yl-4-phenanthren-2-yl-6-(4-phenylphenyl)-1,3,5-triazine;hydride
CID 164955925
2-dibenzofuran-1-yl-4-phenyl-6-[8-(4-phenylnaphthalen-1-yl)naphthalen-2-yl]-1,3,5-triazine
CID 176766284
2,4-di(dibenzofuran-1-yl)-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 138730102

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2nc(-c3ccc4c(sc5c4ccc4ccc6ccccc6c45)c3-c3ccccc3)nc(-c3cccc4oc5ccccc5c34)n2)cc1.
What is the InChIKey of 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?
The InChIKey is VEACXXISKYMMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H27N3OS/c1-3-13-29(14-4-1)41-37(27-26-34-33-25-24-30-23-22-28-12-7-8-17-32(28)40(30)43(33)52-44(34)41)47-49-45(31-15-5-2-6-16-31)48-46(50-47)36-19-11-21-39-42(36)35-18-9-10-20-38(35)51-39/h1-27H.
What are the key properties of 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?
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 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-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 is sourced from PubChem (CID 170268720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).