3-[9-(8b,12a-dihydrotriphenylen-2-yl)-1,2,4b,10b-tetrahydrochrysen-3-yl]-4,4a-dihydrochrysene

C54H40 — CID 123477738

IUPAC3-[9-(8b,12a-dihydrotriphenylen-2-yl)-1,2,4b,10b-tetrahydrochrysen-3-yl]-4,4a-dihydrochrysene
SMILESC1=CC2c3ccccc3-c3ccc(-c4ccc5c(c4)C4C=CC6=C(C=C(C7=CC=C8C=Cc9c(ccc%10ccccc9%10)C8C7)CC6)C4C=C5)cc3C2C=C1
InChIInChI=1S/C54H40/c1-2-8-41-33(7-1)19-25-47-46(41)24-20-34-13-16-37(29-51(34)47)38-17-14-35-21-27-49-48(52(35)30-38)26-22-36-15-18-39(31-53(36)49)40-23-28-50-44-11-4-3-9-42(44)43-10-5-6-12-45(43)54(50)32-40/h1-13,15-16,18-28,30-32,43,45,48-49,51H,14,17,29H2
InChIKeyNJJMKRMMXRXXRK-UHFFFAOYSA-N
MW688.91 g/mol
LogP13.86
Rot. Bonds2

About 3-[9-(8b,12a-dihydrotriphenylen-2-yl)-1,2,4b,10b-tetrahydrochrysen-3-yl]-4,4a-dihydrochrysene

3-[9-(8b,12a-dihydrotriphenylen-2-yl)-1,2,4b,10b-tetrahydrochrysen-3-yl]-4,4a-dihydrochrysene (PubChem CID 123477738) has the molecular formula C54H40 and a molecular weight of 688.91 g/mol. Its IUPAC name is 3-[9-(8b,12a-dihydrotriphenylen-2-yl)-1,2,4b,10b-tetrahydrochrysen-3-yl]-4,4a-dihydrochrysene.

Molecular Properties

Compound Name3-[9-(8b,12a-dihydrotriphenylen-2-yl)-1,2,4b,10b-tetrahydrochrysen-3-yl]-4,4a-dihydrochrysene
PubChem CID123477738
Molecular FormulaC54H40
Molecular Weight688.91 g/mol
Exact Mass688.31
IUPAC Name3-[9-(8b,12a-dihydrotriphenylen-2-yl)-1,2,4b,10b-tetrahydrochrysen-3-yl]-4,4a-dihydrochrysene
SMILESC1=CC2c3ccccc3-c3ccc(-c4ccc5c(c4)C4C=CC6=C(C=C(C7=CC=C8C=Cc9c(ccc%10ccccc9%10)C8C7)CC6)C4C=C5)cc3C2C=C1
InChIInChI=1S/C54H40/c1-2-8-41-33(7-1)19-25-47-46(41)24-20-34-13-16-37(29-51(34)47)38-17-14-35-21-27-49-48(52(35)30-38)26-22-36-15-18-39(31-53(36)49)40-23-28-50-44-11-4-3-9-42(44)43-10-5-6-12-45(43)54(50)32-40/h1-13,15-16,18-28,30-32,43,45,48-49,51H,14,17,29H2
InChIKeyNJJMKRMMXRXXRK-UHFFFAOYSA-N
XLogP13.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.91
LogP ≤ 513.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

3-(4b,10b-dihydrochrysen-3-yl)pentacyclo[10.7.1.02,7.08,20.013,18]icosa-1(19),2,4,6,10,12(20),13,15,17-nonaene
CID 123314599
2-[8-[6-(1,2,4b,8a-tetrahydrophenanthren-3-yl)-7,8-dihydronaphthalen-2-yl]dibenzothiophen-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 145447985
3-(4b,8a-dihydrotriphenylen-2-yl)-[1]benzothiolo[2,3-b]pyridine
CID 147001662
9-[9,9-dimethyl-7-(9-methyl-9H-fluoren-2-yl)fluoren-2-yl]-4a,12a-dihydrochrysene;ethane
CID 144670668
14H-cyclopenta[a]phenanthrene
CID 18702387
5-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]-12b,12c-dihydrobenzo[c]phenanthrene
CID 156656913
3-[3-[4-(4a,10a-dihydrophenanthren-9-yl)phenyl]phenyl]phenanthrene
CID 143808820
9-[2-(9H-fluoren-9-yl)ethyl]-2,7-dinaphthalen-1-yl-9H-fluorene
CID 15494424
12-(1,2,4b,8a-tetrahydrophenanthren-2-yl)-6-(1,2-dihydrophenanthren-2-yl)-3-(3,4,5,6,9,10-hexahydrophenanthren-2-yl)-1,2,4b,10,10a,10b-hexahydrochrysene
CID 91099301
2-[4-(4bH-fluoren-1-yl)phenyl]-4-[4-(5,6-dihydronaphthalen-1-yl)naphthalen-1-yl]-6-(4-naphthalen-1-ylphenyl)pyrimidine
CID 166777359
3-(9,9-dimethyl-4,4a-dihydrofluoren-3-yl)-12-naphthalen-2-yl-6-(1,2,5,6-tetrahydronaphthalen-2-yl)-4b,10b-dihydrochrysene
CID 91310501
4-(9,10-dinaphthalen-1-ylanthracen-2-yl)-7,7a-dihydrobenzo[a]anthracene
CID 163827100

Frequently Asked Questions

What is the IUPAC name of 3-[9-(8b,12a-dihydrotriphenylen-2-yl)-1,2,4b,10b-tetrahydrochrysen-3-yl]-4,4a-dihydrochrysene?
The IUPAC name of 3-[9-(8b,12a-dihydrotriphenylen-2-yl)-1,2,4b,10b-tetrahydrochrysen-3-yl]-4,4a-dihydrochrysene (CID 123477738) is 3-[9-(8b,12a-dihydrotriphenylen-2-yl)-1,2,4b,10b-tetrahydrochrysen-3-yl]-4,4a-dihydrochrysene.
What is the SMILES notation for 3-[9-(8b,12a-dihydrotriphenylen-2-yl)-1,2,4b,10b-tetrahydrochrysen-3-yl]-4,4a-dihydrochrysene?
The canonical SMILES for 3-[9-(8b,12a-dihydrotriphenylen-2-yl)-1,2,4b,10b-tetrahydrochrysen-3-yl]-4,4a-dihydrochrysene is C1=CC2c3ccccc3-c3ccc(-c4ccc5c(c4)C4C=CC6=C(C=C(C7=CC=C8C=Cc9c(ccc%10ccccc9%10)C8C7)CC6)C4C=C5)cc3C2C=C1.
What is the InChIKey of 3-[9-(8b,12a-dihydrotriphenylen-2-yl)-1,2,4b,10b-tetrahydrochrysen-3-yl]-4,4a-dihydrochrysene?
The InChIKey is NJJMKRMMXRXXRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H40/c1-2-8-41-33(7-1)19-25-47-46(41)24-20-34-13-16-37(29-51(34)47)38-17-14-35-21-27-49-48(52(35)30-38)26-22-36-15-18-39(31-53(36)49)40-23-28-50-44-11-4-3-9-42(44)43-10-5-6-12-45(43)54(50)32-40/h1-13,15-16,18-28,30-32,43,45,48-49,51H,14,17,29H2.
What are the key properties of 3-[9-(8b,12a-dihydrotriphenylen-2-yl)-1,2,4b,10b-tetrahydrochrysen-3-yl]-4,4a-dihydrochrysene?
3-[9-(8b,12a-dihydrotriphenylen-2-yl)-1,2,4b,10b-tetrahydrochrysen-3-yl]-4,4a-dihydrochrysene has a molecular weight of 688.91 g/mol, XLogP of 13.86, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-(8b,12a-dihydrotriphenylen-2-yl)-1,2,4b,10b-tetrahydrochrysen-3-yl]-4,4a-dihydrochrysene is sourced from PubChem (CID 123477738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).