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

C69H62OS — CID 145190112

IUPAC6-[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\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
InChIInChI=1S/C69H62OS/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/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/b3-2-,17-16-,50-24+
InChIKeySISSCJUBQHJVTA-WKHUJZJYSA-N
MW939.32 g/mol
LogP18.02
Rot. Bonds11

About 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

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 145190112) has the molecular formula C69H62OS and a molecular weight of 939.32 g/mol. Its IUPAC name is 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 Name6-[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 CID145190112
Molecular FormulaC69H62OS
Molecular Weight939.32 g/mol
Exact Mass938.45
IUPAC Name6-[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\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
InChIInChI=1S/C69H62OS/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/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/b3-2-,17-16-,50-24+
InChIKeySISSCJUBQHJVTA-WKHUJZJYSA-N
XLogP18.02
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500939.32
LogP ≤ 518.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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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Related Compounds

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CID 129305455
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CID 129311905
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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
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Frequently Asked Questions

What is the IUPAC name of 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 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 145190112) is 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 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 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\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.
What is the InChIKey of 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 SISSCJUBQHJVTA-WKHUJZJYSA-N. The full InChI is InChI=1S/C69H62OS/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/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/b3-2-,17-16-,50-24+.
What are the key properties of 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?
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 939.32 g/mol, XLogP of 18.02, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 145190112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).