acetylene;ethane;6-[5-[3-[1-[(Z)-pent-3-enyl]-3,3-diphenylinden-5-yl]-4-phenylsulfanylcyclohexa-1,5-dien-1-yl]-2-[(7E,9Z)-2,5,6,11-tetrahydro-1H-benzo[9]annulen-7-yl]phenyl]-3,4,5a,6-tetrahydrodibenzofuran

C73H70OS — CID 145190111

IUPACacetylene;ethane;6-[5-[3-[1-[(Z)-pent-3-enyl]-3,3-diphenylinden-5-yl]-4-phenylsulfanylcyclohexa-1,5-dien-1-yl]-2-[(7E,9Z)-2,5,6,11-tetrahydro-1H-benzo[9]annulen-7-yl]phenyl]-3,4,5a,6-tetrahydrodibenzofuran
SMILESC#C.C/C=C\CCC1=CC(c2ccccc2)(c2ccccc2)c2cc(C3C=C(c4ccc(/C5=C/C=C\CC6=C(C=CCC6)CC5)c(C5C=CC=C6C7=C(CCC=C7)OC65)c4)C=CC3Sc3ccccc3)ccc21.CC
InChIInChI=1S/C69H62OS.C2H6.C2H2/c1-2-3-7-25-54-47-69(55-26-8-4-9-27-55,56-28-10-5-11-29-56)65-46-53(39-42-59(54)65)63-44-52(40-43-67(63)71-57-30-12-6-13-31-57)51-38-41-58(50-24-17-16-22-48-21-14-15-23-49(48)36-37-50)64(45-51)62-34-20-33-61-60-32-18-19-35-66(60)70-68(61)62;2*1-2/h2-6,8-13,15-18,20,23-24,26-34,38-47,62-63,67-68H,7,14,19,21-22,25,35-37H2,1H3;1-2H3;1-2H/b3-2-,17-16-,50-24+;;
InChIKeyUJLLNNPRWJGGLM-HLXYCKNRSA-N
MW995.43 g/mol
LogP19.30
Rot. Bonds11

About acetylene;ethane;6-[5-[3-[1-[(Z)-pent-3-enyl]-3,3-diphenylinden-5-yl]-4-phenylsulfanylcyclohexa-1,5-dien-1-yl]-2-[(7E,9Z)-2,5,6,11-tetrahydro-1H-benzo[9]annulen-7-yl]phenyl]-3,4,5a,6-tetrahydrodibenzofuran

acetylene;ethane;6-[5-[3-[1-[(Z)-pent-3-enyl]-3,3-diphenylinden-5-yl]-4-phenylsulfanylcyclohexa-1,5-dien-1-yl]-2-[(7E,9Z)-2,5,6,11-tetrahydro-1H-benzo[9]annulen-7-yl]phenyl]-3,4,5a,6-tetrahydrodibenzofuran (PubChem CID 145190111) has the molecular formula C73H70OS and a molecular weight of 995.43 g/mol. Its IUPAC name is acetylene;ethane;6-[5-[3-[1-[(Z)-pent-3-enyl]-3,3-diphenylinden-5-yl]-4-phenylsulfanylcyclohexa-1,5-dien-1-yl]-2-[(7E,9Z)-2,5,6,11-tetrahydro-1H-benzo[9]annulen-7-yl]phenyl]-3,4,5a,6-tetrahydrodibenzofuran.

Molecular Properties

Compound Nameacetylene;ethane;6-[5-[3-[1-[(Z)-pent-3-enyl]-3,3-diphenylinden-5-yl]-4-phenylsulfanylcyclohexa-1,5-dien-1-yl]-2-[(7E,9Z)-2,5,6,11-tetrahydro-1H-benzo[9]annulen-7-yl]phenyl]-3,4,5a,6-tetrahydrodibenzofuran
PubChem CID145190111
Molecular FormulaC73H70OS
Molecular Weight995.43 g/mol
Exact Mass994.51
IUPAC Nameacetylene;ethane;6-[5-[3-[1-[(Z)-pent-3-enyl]-3,3-diphenylinden-5-yl]-4-phenylsulfanylcyclohexa-1,5-dien-1-yl]-2-[(7E,9Z)-2,5,6,11-tetrahydro-1H-benzo[9]annulen-7-yl]phenyl]-3,4,5a,6-tetrahydrodibenzofuran
SMILESC#C.C/C=C\CCC1=CC(c2ccccc2)(c2ccccc2)c2cc(C3C=C(c4ccc(/C5=C/C=C\CC6=C(C=CCC6)CC5)c(C5C=CC=C6C7=C(CCC=C7)OC65)c4)C=CC3Sc3ccccc3)ccc21.CC
InChIInChI=1S/C69H62OS.C2H6.C2H2/c1-2-3-7-25-54-47-69(55-26-8-4-9-27-55,56-28-10-5-11-29-56)65-46-53(39-42-59(54)65)63-44-52(40-43-67(63)71-57-30-12-6-13-31-57)51-38-41-58(50-24-17-16-22-48-21-14-15-23-49(48)36-37-50)64(45-51)62-34-20-33-61-60-32-18-19-35-66(60)70-68(61)62;2*1-2/h2-6,8-13,15-18,20,23-24,26-34,38-47,62-63,67-68H,7,14,19,21-22,25,35-37H2,1H3;1-2H3;1-2H/b3-2-,17-16-,50-24+;;
InChIKeyUJLLNNPRWJGGLM-HLXYCKNRSA-N
XLogP19.30
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500995.43
LogP ≤ 519.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze acetylene;ethane;6-[5-[3-[1-[(Z)-pent-3-enyl]-3,3-diphenylinden-5-yl]-4-phenylsulfanylcyclohexa-1,5-dien-1-yl]-2-[(7E,9Z)-2,5,6,11-tetrahydro-1H-benzo[9]annulen-7-yl]phenyl]-3,4,5a,6-tetrahydrodibenzofuran with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetylene;ethane;6-[5-[3-[1-[(Z)-pent-3-enyl]-3,3-diphenylinden-5-yl]-4-phenylsulfanylcyclohexa-1,5-dien-1-yl]-2-[(7E,9Z)-2,5,6,11-tetrahydro-1H-benzo[9]annulen-7-yl]phenyl]-3,4,5a,6-tetrahydrodibenzofuran?
The IUPAC name of acetylene;ethane;6-[5-[3-[1-[(Z)-pent-3-enyl]-3,3-diphenylinden-5-yl]-4-phenylsulfanylcyclohexa-1,5-dien-1-yl]-2-[(7E,9Z)-2,5,6,11-tetrahydro-1H-benzo[9]annulen-7-yl]phenyl]-3,4,5a,6-tetrahydrodibenzofuran (CID 145190111) is acetylene;ethane;6-[5-[3-[1-[(Z)-pent-3-enyl]-3,3-diphenylinden-5-yl]-4-phenylsulfanylcyclohexa-1,5-dien-1-yl]-2-[(7E,9Z)-2,5,6,11-tetrahydro-1H-benzo[9]annulen-7-yl]phenyl]-3,4,5a,6-tetrahydrodibenzofuran.
What is the SMILES notation for acetylene;ethane;6-[5-[3-[1-[(Z)-pent-3-enyl]-3,3-diphenylinden-5-yl]-4-phenylsulfanylcyclohexa-1,5-dien-1-yl]-2-[(7E,9Z)-2,5,6,11-tetrahydro-1H-benzo[9]annulen-7-yl]phenyl]-3,4,5a,6-tetrahydrodibenzofuran?
The canonical SMILES for acetylene;ethane;6-[5-[3-[1-[(Z)-pent-3-enyl]-3,3-diphenylinden-5-yl]-4-phenylsulfanylcyclohexa-1,5-dien-1-yl]-2-[(7E,9Z)-2,5,6,11-tetrahydro-1H-benzo[9]annulen-7-yl]phenyl]-3,4,5a,6-tetrahydrodibenzofuran is C#C.C/C=C\CCC1=CC(c2ccccc2)(c2ccccc2)c2cc(C3C=C(c4ccc(/C5=C/C=C\CC6=C(C=CCC6)CC5)c(C5C=CC=C6C7=C(CCC=C7)OC65)c4)C=CC3Sc3ccccc3)ccc21.CC.
What is the InChIKey of acetylene;ethane;6-[5-[3-[1-[(Z)-pent-3-enyl]-3,3-diphenylinden-5-yl]-4-phenylsulfanylcyclohexa-1,5-dien-1-yl]-2-[(7E,9Z)-2,5,6,11-tetrahydro-1H-benzo[9]annulen-7-yl]phenyl]-3,4,5a,6-tetrahydrodibenzofuran?
The InChIKey is UJLLNNPRWJGGLM-HLXYCKNRSA-N. The full InChI is InChI=1S/C69H62OS.C2H6.C2H2/c1-2-3-7-25-54-47-69(55-26-8-4-9-27-55,56-28-10-5-11-29-56)65-46-53(39-42-59(54)65)63-44-52(40-43-67(63)71-57-30-12-6-13-31-57)51-38-41-58(50-24-17-16-22-48-21-14-15-23-49(48)36-37-50)64(45-51)62-34-20-33-61-60-32-18-19-35-66(60)70-68(61)62;2*1-2/h2-6,8-13,15-18,20,23-24,26-34,38-47,62-63,67-68H,7,14,19,21-22,25,35-37H2,1H3;1-2H3;1-2H/b3-2-,17-16-,50-24+;;.
What are the key properties of acetylene;ethane;6-[5-[3-[1-[(Z)-pent-3-enyl]-3,3-diphenylinden-5-yl]-4-phenylsulfanylcyclohexa-1,5-dien-1-yl]-2-[(7E,9Z)-2,5,6,11-tetrahydro-1H-benzo[9]annulen-7-yl]phenyl]-3,4,5a,6-tetrahydrodibenzofuran?
acetylene;ethane;6-[5-[3-[1-[(Z)-pent-3-enyl]-3,3-diphenylinden-5-yl]-4-phenylsulfanylcyclohexa-1,5-dien-1-yl]-2-[(7E,9Z)-2,5,6,11-tetrahydro-1H-benzo[9]annulen-7-yl]phenyl]-3,4,5a,6-tetrahydrodibenzofuran has a molecular weight of 995.43 g/mol, XLogP of 19.30, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;ethane;6-[5-[3-[1-[(Z)-pent-3-enyl]-3,3-diphenylinden-5-yl]-4-phenylsulfanylcyclohexa-1,5-dien-1-yl]-2-[(7E,9Z)-2,5,6,11-tetrahydro-1H-benzo[9]annulen-7-yl]phenyl]-3,4,5a,6-tetrahydrodibenzofuran is sourced from PubChem (CID 145190111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).