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

C47H27N3OS — CID 170268951

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-7-yl)-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccc4oc5ccccc5c4c3)nc(-c3cc(-c4ccccc4)c4sc5c(ccc6ccc7ccccc7c65)c4c3)n2)cc1
InChIInChI=1S/C47H27N3OS/c1-3-11-28(12-4-1)37-26-33(27-39-36-23-21-30-20-19-29-13-7-8-16-34(29)42(30)44(36)52-43(37)39)47-49-45(31-14-5-2-6-15-31)48-46(50-47)32-22-24-41-38(25-32)35-17-9-10-18-40(35)51-41/h1-27H
InChIKeyDZERUYXNMRAJNC-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-7-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-7-yl)-1,3,5-triazine (PubChem CID 170268951) 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-7-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-7-yl)-1,3,5-triazine
PubChem CID170268951
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-7-yl)-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccc4oc5ccccc5c4c3)nc(-c3cc(-c4ccccc4)c4sc5c(ccc6ccc7ccccc7c65)c4c3)n2)cc1
InChIInChI=1S/C47H27N3OS/c1-3-11-28(12-4-1)37-26-33(27-39-36-23-21-30-20-19-29-13-7-8-16-34(29)42(30)44(36)52-43(37)39)47-49-45(31-14-5-2-6-15-31)48-46(50-47)32-22-24-41-38(25-32)35-17-9-10-18-40(35)51-41/h1-27H
InChIKeyDZERUYXNMRAJNC-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-7-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-dibenzofuran-2-yl-4-phenanthren-4-yl-6-phenyl-1,3,5-triazine
CID 169278620
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-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-2-yl-4-phenyl-6-picen-3-yl-1,3,5-triazine
CID 167087578
2-naphtho[2,1-b][1]benzofuran-10-yl-4-phenyl-6-(1-phenyldibenzothiophen-3-yl)-1,3,5-triazine
CID 174328708
2-dibenzofuran-3-yl-4-naphthalen-1-yl-6-[4-(6-phenyldibenzothiophen-4-yl)naphthalen-2-yl]-1,3,5-triazine;2-dibenzofuran-3-yl-4-naphthalen-2-yl-6-[4-(6-phenyldibenzothiophen-4-yl)naphthalen-2-yl]-1,3,5-triazine;2-dibenzofuran-3-yl-4-[4-(6-phenyldibenzothiophen-4-yl)naphthalen-2-yl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 161337871
2-[9-(6-dibenzofuran-2-yldibenzothiophen-4-yl)dibenzofuran-4-yl]-4,6-diphenyl-1,3,5-triazine
CID 160836791
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-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-dibenzofuran-3-yl-4-(4-phenylphenyl)-6-[3-phenyl-5-(6-phenyldibenzothiophen-4-yl)phenyl]-1,3,5-triazine
CID 139404339

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-7-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-7-yl)-1,3,5-triazine (CID 170268951) 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-7-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-7-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-7-yl)-1,3,5-triazine is c1ccc(-c2nc(-c3ccc4oc5ccccc5c4c3)nc(-c3cc(-c4ccccc4)c4sc5c(ccc6ccc7ccccc7c65)c4c3)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-7-yl)-1,3,5-triazine?
The InChIKey is DZERUYXNMRAJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H27N3OS/c1-3-11-28(12-4-1)37-26-33(27-39-36-23-21-30-20-19-29-13-7-8-16-34(29)42(30)44(36)52-43(37)39)47-49-45(31-14-5-2-6-15-31)48-46(50-47)32-22-24-41-38(25-32)35-17-9-10-18-40(35)51-41/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-7-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-7-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-7-yl)-1,3,5-triazine is sourced from PubChem (CID 170268951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).