15-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-10-thia-15-azaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene

C47H26N4OS — CID 135166048

IUPAC15-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-10-thia-15-azaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene
SMILESc1ccc(-c2nc(-c3ccc4c(c3)oc3ccccc34)nc(-n3c4ccc5sc6ccccc6c5c4c4c5ccccc5c5ccccc5c43)n2)cc1
InChIInChI=1S/C47H26N4OS/c1-2-12-27(13-3-1)45-48-46(28-22-23-32-31-16-8-10-20-37(31)52-38(32)26-28)50-47(49-45)51-36-24-25-40-41(35-19-9-11-21-39(35)53-40)43(36)42-33-17-6-4-14-29(33)30-15-5-7-18-34(30)44(42)51/h1-26H
InChIKeyRVWDGYAHNRGOOC-UHFFFAOYSA-N
MW694.82 g/mol
LogP12.88
Rot. Bonds3

About 15-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-10-thia-15-azaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene

15-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-10-thia-15-azaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene (PubChem CID 135166048) has the molecular formula C47H26N4OS and a molecular weight of 694.82 g/mol. Its IUPAC name is 15-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-10-thia-15-azaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene.

Molecular Properties

Compound Name15-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-10-thia-15-azaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene
PubChem CID135166048
Molecular FormulaC47H26N4OS
Molecular Weight694.82 g/mol
Exact Mass694.18
IUPAC Name15-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-10-thia-15-azaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene
SMILESc1ccc(-c2nc(-c3ccc4c(c3)oc3ccccc34)nc(-n3c4ccc5sc6ccccc6c5c4c4c5ccccc5c5ccccc5c43)n2)cc1
InChIInChI=1S/C47H26N4OS/c1-2-12-27(13-3-1)45-48-46(28-22-23-32-31-16-8-10-20-37(31)52-38(32)26-28)50-47(49-45)51-36-24-25-40-41(35-19-9-11-21-39(35)53-40)43(36)42-33-17-6-4-14-29(33)30-15-5-7-18-34(30)44(42)51/h1-26H
InChIKeyRVWDGYAHNRGOOC-UHFFFAOYSA-N
XLogP12.88
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.82
LogP ≤ 512.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 15-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-10-thia-15-azaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene with MolForge

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Related Compounds

10-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-15-phenyl-10,15-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene
CID 135166022
12-[4-phenyl-6-[4-(9-phenyldibenzofuran-3-yl)phenyl]-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-a]carbazole
CID 164933059
14-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 154624660
11-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-10-dibenzothiophen-1-ylbenzo[a]carbazole
CID 142570657
29-(4,6-diphenyl-1,3,5-triazin-2-yl)-30-thia-29-azaoctacyclo[24.2.1.120,23.02,7.09,28.010,15.016,21.022,27]triaconta-1(28),2,4,6,8,10,12,14,16(21),17,19,22,24,26-tetradecaene
CID 163454761
4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-15,26-diphenyl-4,15,26-triazaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19(27),20,22,24-dodecaene
CID 176965374
5-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-(4,6-diphenyl-1,3,5-triazin-2-yl)indolo[3,2-c]carbazole
CID 169036896
14-[4-(3,5-diphenylphenyl)-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 164932940
15-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-thia-15-azaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-[4-(4-phenylphenyl)quinazolin-2-yl]-10-thia-15-azaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-[3-(4-phenylquinazolin-2-yl)phenyl]-10-thia-15-azaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-(4-phenylquinazolin-2-yl)-10-thia-15-azaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene
CID 158562027
12-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-[1]benzofuro[3,2-a]carbazole;12-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-[1]benzothiolo[3,2-a]carbazole;14-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;12-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-5-phenylindolo[3,2-c]carbazole;14-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 165048052
9-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1-(3-dibenzothiophen-1-ylphenyl)carbazole
CID 142568311
19-dibenzofuran-3-yl-21-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 142571840

Frequently Asked Questions

What is the IUPAC name of 15-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-10-thia-15-azaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene?
The IUPAC name of 15-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-10-thia-15-azaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene (CID 135166048) is 15-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-10-thia-15-azaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene.
What is the SMILES notation for 15-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-10-thia-15-azaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene?
The canonical SMILES for 15-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-10-thia-15-azaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene is c1ccc(-c2nc(-c3ccc4c(c3)oc3ccccc34)nc(-n3c4ccc5sc6ccccc6c5c4c4c5ccccc5c5ccccc5c43)n2)cc1.
What is the InChIKey of 15-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-10-thia-15-azaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene?
The InChIKey is RVWDGYAHNRGOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H26N4OS/c1-2-12-27(13-3-1)45-48-46(28-22-23-32-31-16-8-10-20-37(31)52-38(32)26-28)50-47(49-45)51-36-24-25-40-41(35-19-9-11-21-39(35)53-40)43(36)42-33-17-6-4-14-29(33)30-15-5-7-18-34(30)44(42)51/h1-26H.
What are the key properties of 15-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-10-thia-15-azaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene?
15-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-10-thia-15-azaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene has a molecular weight of 694.82 g/mol, XLogP of 12.88, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-10-thia-15-azaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene is sourced from PubChem (CID 135166048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).