7-[3-[7-[3-(5,5a,6,7-tetrahydropyren-2-yl)-5-cyclohexa-1,3-dien-1-yloxycyclohexa-1,3-dien-1-yl]-9,9-dimethyl-5,6-dihydrofluoren-2-yl]-5-phenoxyphenyl]-1,2,10,10a-tetrahydropyrene

C71H60O2 — CID 89357461

IUPAC7-[3-[7-[3-(5,5a,6,7-tetrahydropyren-2-yl)-5-cyclohexa-1,3-dien-1-yloxycyclohexa-1,3-dien-1-yl]-9,9-dimethyl-5,6-dihydrofluoren-2-yl]-5-phenoxyphenyl]-1,2,10,10a-tetrahydropyrene
SMILESCC1(C)C2=C(CCC(C3=CC(c4cc5c6c7c(ccc6c4)=CCCC7CC=5)=CC(OC4=CC=CCC4)C3)=C2)c2ccc(-c3cc(Oc4ccccc4)cc(-c4cc5c6c7c(ccc6c4)=CCCC7CC=5)c3)cc21
InChIInChI=1S/C71H60O2/c1-71(2)65-41-47(55-35-57(39-61(37-55)72-59-15-5-3-6-16-59)53-31-49-23-19-43-11-9-12-44-20-24-50(32-53)69(49)67(43)44)27-29-63(65)64-30-28-48(42-66(64)71)56-36-58(40-62(38-56)73-60-17-7-4-8-18-60)54-33-51-25-21-45-13-10-14-46-22-26-52(34-54)70(51)68(45)46/h3-7,11,13,15-17,19,21,23-27,29,31-37,39-42,44,46,62H,8-10,12,14,18,20,22,28,30,38H2,1-2H3
InChIKeyTXVGSFJNDBEOHU-UHFFFAOYSA-N
MW945.26 g/mol
LogP15.60
Rot. Bonds8

About 7-[3-[7-[3-(5,5a,6,7-tetrahydropyren-2-yl)-5-cyclohexa-1,3-dien-1-yloxycyclohexa-1,3-dien-1-yl]-9,9-dimethyl-5,6-dihydrofluoren-2-yl]-5-phenoxyphenyl]-1,2,10,10a-tetrahydropyrene

7-[3-[7-[3-(5,5a,6,7-tetrahydropyren-2-yl)-5-cyclohexa-1,3-dien-1-yloxycyclohexa-1,3-dien-1-yl]-9,9-dimethyl-5,6-dihydrofluoren-2-yl]-5-phenoxyphenyl]-1,2,10,10a-tetrahydropyrene (PubChem CID 89357461) has the molecular formula C71H60O2 and a molecular weight of 945.26 g/mol. Its IUPAC name is 7-[3-[7-[3-(5,5a,6,7-tetrahydropyren-2-yl)-5-cyclohexa-1,3-dien-1-yloxycyclohexa-1,3-dien-1-yl]-9,9-dimethyl-5,6-dihydrofluoren-2-yl]-5-phenoxyphenyl]-1,2,10,10a-tetrahydropyrene.

Molecular Properties

Compound Name7-[3-[7-[3-(5,5a,6,7-tetrahydropyren-2-yl)-5-cyclohexa-1,3-dien-1-yloxycyclohexa-1,3-dien-1-yl]-9,9-dimethyl-5,6-dihydrofluoren-2-yl]-5-phenoxyphenyl]-1,2,10,10a-tetrahydropyrene
PubChem CID89357461
Molecular FormulaC71H60O2
Molecular Weight945.26 g/mol
Exact Mass944.46
IUPAC Name7-[3-[7-[3-(5,5a,6,7-tetrahydropyren-2-yl)-5-cyclohexa-1,3-dien-1-yloxycyclohexa-1,3-dien-1-yl]-9,9-dimethyl-5,6-dihydrofluoren-2-yl]-5-phenoxyphenyl]-1,2,10,10a-tetrahydropyrene
SMILESCC1(C)C2=C(CCC(C3=CC(c4cc5c6c7c(ccc6c4)=CCCC7CC=5)=CC(OC4=CC=CCC4)C3)=C2)c2ccc(-c3cc(Oc4ccccc4)cc(-c4cc5c6c7c(ccc6c4)=CCCC7CC=5)c3)cc21
InChIInChI=1S/C71H60O2/c1-71(2)65-41-47(55-35-57(39-61(37-55)72-59-15-5-3-6-16-59)53-31-49-23-19-43-11-9-12-44-20-24-50(32-53)69(49)67(43)44)27-29-63(65)64-30-28-48(42-66(64)71)56-36-58(40-62(38-56)73-60-17-7-4-8-18-60)54-33-51-25-21-45-13-10-14-46-22-26-52(34-54)70(51)68(45)46/h3-7,11,13,15-17,19,21,23-27,29,31-37,39-42,44,46,62H,8-10,12,14,18,20,22,28,30,38H2,1-2H3
InChIKeyTXVGSFJNDBEOHU-UHFFFAOYSA-N
XLogP15.60
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500945.26
LogP ≤ 515.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 7-[3-[7-[3-(5,5a,6,7-tetrahydropyren-2-yl)-5-cyclohexa-1,3-dien-1-yloxycyclohexa-1,3-dien-1-yl]-9,9-dimethyl-5,6-dihydrofluoren-2-yl]-5-phenoxyphenyl]-1,2,10,10a-tetrahydropyrene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[3-[7-[3-(5,5a,6,7-tetrahydropyren-2-yl)-5-cyclohexa-1,3-dien-1-yloxycyclohexa-1,3-dien-1-yl]-9,9-dimethyl-5,6-dihydrofluoren-2-yl]-5-phenoxyphenyl]-1,2,10,10a-tetrahydropyrene?
The IUPAC name of 7-[3-[7-[3-(5,5a,6,7-tetrahydropyren-2-yl)-5-cyclohexa-1,3-dien-1-yloxycyclohexa-1,3-dien-1-yl]-9,9-dimethyl-5,6-dihydrofluoren-2-yl]-5-phenoxyphenyl]-1,2,10,10a-tetrahydropyrene (CID 89357461) is 7-[3-[7-[3-(5,5a,6,7-tetrahydropyren-2-yl)-5-cyclohexa-1,3-dien-1-yloxycyclohexa-1,3-dien-1-yl]-9,9-dimethyl-5,6-dihydrofluoren-2-yl]-5-phenoxyphenyl]-1,2,10,10a-tetrahydropyrene.
What is the SMILES notation for 7-[3-[7-[3-(5,5a,6,7-tetrahydropyren-2-yl)-5-cyclohexa-1,3-dien-1-yloxycyclohexa-1,3-dien-1-yl]-9,9-dimethyl-5,6-dihydrofluoren-2-yl]-5-phenoxyphenyl]-1,2,10,10a-tetrahydropyrene?
The canonical SMILES for 7-[3-[7-[3-(5,5a,6,7-tetrahydropyren-2-yl)-5-cyclohexa-1,3-dien-1-yloxycyclohexa-1,3-dien-1-yl]-9,9-dimethyl-5,6-dihydrofluoren-2-yl]-5-phenoxyphenyl]-1,2,10,10a-tetrahydropyrene is CC1(C)C2=C(CCC(C3=CC(c4cc5c6c7c(ccc6c4)=CCCC7CC=5)=CC(OC4=CC=CCC4)C3)=C2)c2ccc(-c3cc(Oc4ccccc4)cc(-c4cc5c6c7c(ccc6c4)=CCCC7CC=5)c3)cc21.
What is the InChIKey of 7-[3-[7-[3-(5,5a,6,7-tetrahydropyren-2-yl)-5-cyclohexa-1,3-dien-1-yloxycyclohexa-1,3-dien-1-yl]-9,9-dimethyl-5,6-dihydrofluoren-2-yl]-5-phenoxyphenyl]-1,2,10,10a-tetrahydropyrene?
The InChIKey is TXVGSFJNDBEOHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H60O2/c1-71(2)65-41-47(55-35-57(39-61(37-55)72-59-15-5-3-6-16-59)53-31-49-23-19-43-11-9-12-44-20-24-50(32-53)69(49)67(43)44)27-29-63(65)64-30-28-48(42-66(64)71)56-36-58(40-62(38-56)73-60-17-7-4-8-18-60)54-33-51-25-21-45-13-10-14-46-22-26-52(34-54)70(51)68(45)46/h3-7,11,13,15-17,19,21,23-27,29,31-37,39-42,44,46,62H,8-10,12,14,18,20,22,28,30,38H2,1-2H3.
What are the key properties of 7-[3-[7-[3-(5,5a,6,7-tetrahydropyren-2-yl)-5-cyclohexa-1,3-dien-1-yloxycyclohexa-1,3-dien-1-yl]-9,9-dimethyl-5,6-dihydrofluoren-2-yl]-5-phenoxyphenyl]-1,2,10,10a-tetrahydropyrene?
7-[3-[7-[3-(5,5a,6,7-tetrahydropyren-2-yl)-5-cyclohexa-1,3-dien-1-yloxycyclohexa-1,3-dien-1-yl]-9,9-dimethyl-5,6-dihydrofluoren-2-yl]-5-phenoxyphenyl]-1,2,10,10a-tetrahydropyrene has a molecular weight of 945.26 g/mol, XLogP of 15.60, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[7-[3-(5,5a,6,7-tetrahydropyren-2-yl)-5-cyclohexa-1,3-dien-1-yloxycyclohexa-1,3-dien-1-yl]-9,9-dimethyl-5,6-dihydrofluoren-2-yl]-5-phenoxyphenyl]-1,2,10,10a-tetrahydropyrene is sourced from PubChem (CID 89357461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).