2-(1-bicyclo[4.1.0]hepta-2,4-dienyl)-4-[9-(4-cyclohexa-1,5-dien-1-yl-6-dibenzothiophen-2-yl-1,4-dihydro-1,3,5-triazin-2-yl)-3,4,4a,9b-tetrahydrodibenzofuran-3-yl]-9,9a-dihydro-[1]benzofuro[3,2-d]pyrimidine

C50H39N5O2S — CID 142519729

IUPAC2-(1-bicyclo[4.1.0]hepta-2,4-dienyl)-4-[9-(4-cyclohexa-1,5-dien-1-yl-6-dibenzothiophen-2-yl-1,4-dihydro-1,3,5-triazin-2-yl)-3,4,4a,9b-tetrahydrodibenzofuran-3-yl]-9,9a-dihydro-[1]benzofuro[3,2-d]pyrimidine
SMILESC1=CCC2C(=C1)Oc1c(C3C=CC4c5c(cccc5C5=NC(C6=CCCC=C6)N=C(c6ccc7sc8ccccc8c7c6)N5)OC4C3)nc(C34C=CC=CC3C4)nc12
InChIInChI=1S/C50H39N5O2S/c1-2-11-28(12-3-1)46-53-47(30-21-23-41-36(25-30)32-14-5-7-19-40(32)58-41)55-48(54-46)35-16-10-18-38-42(35)33-22-20-29(26-39(33)56-38)43-45-44(34-15-4-6-17-37(34)57-45)52-49(51-43)50-24-9-8-13-31(50)27-50/h2,4-14,16-25,29,31,33-34,39,46H,1,3,15,26-27H2,(H,53,54,55)
InChIKeyHROQVPUWRSFBTB-UHFFFAOYSA-N
MW773.96 g/mol
LogP10.54
Rot. Bonds5

About 2-(1-bicyclo[4.1.0]hepta-2,4-dienyl)-4-[9-(4-cyclohexa-1,5-dien-1-yl-6-dibenzothiophen-2-yl-1,4-dihydro-1,3,5-triazin-2-yl)-3,4,4a,9b-tetrahydrodibenzofuran-3-yl]-9,9a-dihydro-[1]benzofuro[3,2-d]pyrimidine

2-(1-bicyclo[4.1.0]hepta-2,4-dienyl)-4-[9-(4-cyclohexa-1,5-dien-1-yl-6-dibenzothiophen-2-yl-1,4-dihydro-1,3,5-triazin-2-yl)-3,4,4a,9b-tetrahydrodibenzofuran-3-yl]-9,9a-dihydro-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 142519729) has the molecular formula C50H39N5O2S and a molecular weight of 773.96 g/mol. Its IUPAC name is 2-(1-bicyclo[4.1.0]hepta-2,4-dienyl)-4-[9-(4-cyclohexa-1,5-dien-1-yl-6-dibenzothiophen-2-yl-1,4-dihydro-1,3,5-triazin-2-yl)-3,4,4a,9b-tetrahydrodibenzofuran-3-yl]-9,9a-dihydro-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-(1-bicyclo[4.1.0]hepta-2,4-dienyl)-4-[9-(4-cyclohexa-1,5-dien-1-yl-6-dibenzothiophen-2-yl-1,4-dihydro-1,3,5-triazin-2-yl)-3,4,4a,9b-tetrahydrodibenzofuran-3-yl]-9,9a-dihydro-[1]benzofuro[3,2-d]pyrimidine
PubChem CID142519729
Molecular FormulaC50H39N5O2S
Molecular Weight773.96 g/mol
Exact Mass773.28
IUPAC Name2-(1-bicyclo[4.1.0]hepta-2,4-dienyl)-4-[9-(4-cyclohexa-1,5-dien-1-yl-6-dibenzothiophen-2-yl-1,4-dihydro-1,3,5-triazin-2-yl)-3,4,4a,9b-tetrahydrodibenzofuran-3-yl]-9,9a-dihydro-[1]benzofuro[3,2-d]pyrimidine
SMILESC1=CCC2C(=C1)Oc1c(C3C=CC4c5c(cccc5C5=NC(C6=CCCC=C6)N=C(c6ccc7sc8ccccc8c7c6)N5)OC4C3)nc(C34C=CC=CC3C4)nc12
InChIInChI=1S/C50H39N5O2S/c1-2-11-28(12-3-1)46-53-47(30-21-23-41-36(25-30)32-14-5-7-19-40(32)58-41)55-48(54-46)35-16-10-18-38-42(35)33-22-20-29(26-39(33)56-38)43-45-44(34-15-4-6-17-37(34)57-45)52-49(51-43)50-24-9-8-13-31(50)27-50/h2,4-14,16-25,29,31,33-34,39,46H,1,3,15,26-27H2,(H,53,54,55)
InChIKeyHROQVPUWRSFBTB-UHFFFAOYSA-N
XLogP10.54
TPSA80.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.96
LogP ≤ 510.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-(1-bicyclo[4.1.0]hepta-2,4-dienyl)-4-[9-(4-cyclohexa-1,5-dien-1-yl-6-dibenzothiophen-2-yl-1,4-dihydro-1,3,5-triazin-2-yl)-3,4,4a,9b-tetrahydrodibenzofuran-3-yl]-9,9a-dihydro-[1]benzofuro[3,2-d]pyrimidine with MolForge

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Related Compounds

2-cyclohexa-1,5-dien-1-yl-6-dibenzothiophen-1-yl-4-(7-dibenzothiophen-4-yldibenzothiophen-3-yl)-1,4-dihydro-1,3,5-triazine
CID 167044861
2,4-diphenyl-6-[7-[2-(2-triphenylen-2-ylphenyl)cyclohexa-2,4-dien-1-yl]dibenzothiophen-3-yl]-1,4-dihydro-1,3,5-triazine
CID 155002369
2-dibenzothiophen-2-yl-4-(4-dibenzothiophen-2-yldibenzofuran-1-yl)-6-phenyl-1,4-dihydro-1,3,5-triazine
CID 123716459
4-[3-[2-cyclohexa-1,5-dien-1-yl-6-(2-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]-9-dibenzothiophen-2-ylcarbazole
CID 139556427
7-(4,4a-dihydrodibenzothiophen-4-yl)-9-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)-2-phenylcyclohexa-1,3-dien-1-yl]-1,2-dihydrocarbazole
CID 163648304
16-oxa-3-thiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19-decaene
CID 130212822
1-(10-cyclohexa-2,4-dien-1-ylanthracen-9-yl)-9-(10-dibenzothiophen-2-ylanthracen-9-yl)dibenzofuran
CID 166689865
4-dibenzothiophen-3-yl-6-phenyl-2-(3-spiro[1,2-dihydrofluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine
CID 155443161
2-dibenzothiophen-4-yl-6-naphthalen-2-yl-4-(7-naphthalen-2-yldibenzofuran-1-yl)-1,4-dihydro-1,3,5-triazine
CID 167029654
4-(3-dibenzofuran-4-ylcyclohexa-1,5-dien-1-yl)-2-(1,2-dihydrodibenzothiophen-4-yl)-6-phenyl-1,4-dihydro-1,3,5-triazine
CID 146431221
2,4-diphenyl-6-[6-(3-phenylphenyl)dibenzothiophen-2-yl]-1,4-dihydro-1,3,5-triazine
CID 166961343
N-(4-dibenzothiophen-2-ylphenyl)-N-(4-phenylcyclohexa-1,5-dien-1-yl)-4-(6-phenyldibenzofuran-2-yl)aniline
CID 129311289

Frequently Asked Questions

What is the IUPAC name of 2-(1-bicyclo[4.1.0]hepta-2,4-dienyl)-4-[9-(4-cyclohexa-1,5-dien-1-yl-6-dibenzothiophen-2-yl-1,4-dihydro-1,3,5-triazin-2-yl)-3,4,4a,9b-tetrahydrodibenzofuran-3-yl]-9,9a-dihydro-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 2-(1-bicyclo[4.1.0]hepta-2,4-dienyl)-4-[9-(4-cyclohexa-1,5-dien-1-yl-6-dibenzothiophen-2-yl-1,4-dihydro-1,3,5-triazin-2-yl)-3,4,4a,9b-tetrahydrodibenzofuran-3-yl]-9,9a-dihydro-[1]benzofuro[3,2-d]pyrimidine (CID 142519729) is 2-(1-bicyclo[4.1.0]hepta-2,4-dienyl)-4-[9-(4-cyclohexa-1,5-dien-1-yl-6-dibenzothiophen-2-yl-1,4-dihydro-1,3,5-triazin-2-yl)-3,4,4a,9b-tetrahydrodibenzofuran-3-yl]-9,9a-dihydro-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 2-(1-bicyclo[4.1.0]hepta-2,4-dienyl)-4-[9-(4-cyclohexa-1,5-dien-1-yl-6-dibenzothiophen-2-yl-1,4-dihydro-1,3,5-triazin-2-yl)-3,4,4a,9b-tetrahydrodibenzofuran-3-yl]-9,9a-dihydro-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 2-(1-bicyclo[4.1.0]hepta-2,4-dienyl)-4-[9-(4-cyclohexa-1,5-dien-1-yl-6-dibenzothiophen-2-yl-1,4-dihydro-1,3,5-triazin-2-yl)-3,4,4a,9b-tetrahydrodibenzofuran-3-yl]-9,9a-dihydro-[1]benzofuro[3,2-d]pyrimidine is C1=CCC2C(=C1)Oc1c(C3C=CC4c5c(cccc5C5=NC(C6=CCCC=C6)N=C(c6ccc7sc8ccccc8c7c6)N5)OC4C3)nc(C34C=CC=CC3C4)nc12.
What is the InChIKey of 2-(1-bicyclo[4.1.0]hepta-2,4-dienyl)-4-[9-(4-cyclohexa-1,5-dien-1-yl-6-dibenzothiophen-2-yl-1,4-dihydro-1,3,5-triazin-2-yl)-3,4,4a,9b-tetrahydrodibenzofuran-3-yl]-9,9a-dihydro-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is HROQVPUWRSFBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H39N5O2S/c1-2-11-28(12-3-1)46-53-47(30-21-23-41-36(25-30)32-14-5-7-19-40(32)58-41)55-48(54-46)35-16-10-18-38-42(35)33-22-20-29(26-39(33)56-38)43-45-44(34-15-4-6-17-37(34)57-45)52-49(51-43)50-24-9-8-13-31(50)27-50/h2,4-14,16-25,29,31,33-34,39,46H,1,3,15,26-27H2,(H,53,54,55).
What are the key properties of 2-(1-bicyclo[4.1.0]hepta-2,4-dienyl)-4-[9-(4-cyclohexa-1,5-dien-1-yl-6-dibenzothiophen-2-yl-1,4-dihydro-1,3,5-triazin-2-yl)-3,4,4a,9b-tetrahydrodibenzofuran-3-yl]-9,9a-dihydro-[1]benzofuro[3,2-d]pyrimidine?
2-(1-bicyclo[4.1.0]hepta-2,4-dienyl)-4-[9-(4-cyclohexa-1,5-dien-1-yl-6-dibenzothiophen-2-yl-1,4-dihydro-1,3,5-triazin-2-yl)-3,4,4a,9b-tetrahydrodibenzofuran-3-yl]-9,9a-dihydro-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 773.96 g/mol, XLogP of 10.54, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bicyclo[4.1.0]hepta-2,4-dienyl)-4-[9-(4-cyclohexa-1,5-dien-1-yl-6-dibenzothiophen-2-yl-1,4-dihydro-1,3,5-triazin-2-yl)-3,4,4a,9b-tetrahydrodibenzofuran-3-yl]-9,9a-dihydro-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 142519729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).