4-[12-(9,9-dimethyl-1,9a-dihydrofluoren-2-yl)-4b,5-dihydrochrysen-6-yl]-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),4,6,11,13(21),14,16,18-octaene

C53H42O — CID 123434893

IUPAC4-[12-(9,9-dimethyl-1,9a-dihydrofluoren-2-yl)-4b,5-dihydrochrysen-6-yl]-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),4,6,11,13(21),14,16,18-octaene
SMILESCC1(C)c2ccccc2C2=CC=C(C3=CC4=c5ccccc5=C(C5=CC=CC6C5Oc5cc7ccccc7c7c5C6CC=C7)CC4c4ccccc43)CC21
InChIInChI=1S/C53H42O/c1-53(2)48-24-10-9-19-38(48)39-26-25-32(27-49(39)53)44-29-46-37-18-8-7-17-36(37)45(30-47(46)35-16-6-5-15-34(35)44)43-23-12-22-42-41-21-11-20-40-33-14-4-3-13-31(33)28-50(51(40)41)54-52(42)43/h3-20,22-26,28-29,41-42,47,49,52H,21,27,30H2,1-2H3
InChIKeyMQUTYWIIHOWZKR-UHFFFAOYSA-N
MW694.92 g/mol
LogP11.12
Rot. Bonds2

About 4-[12-(9,9-dimethyl-1,9a-dihydrofluoren-2-yl)-4b,5-dihydrochrysen-6-yl]-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),4,6,11,13(21),14,16,18-octaene

4-[12-(9,9-dimethyl-1,9a-dihydrofluoren-2-yl)-4b,5-dihydrochrysen-6-yl]-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),4,6,11,13(21),14,16,18-octaene (PubChem CID 123434893) has the molecular formula C53H42O and a molecular weight of 694.92 g/mol. Its IUPAC name is 4-[12-(9,9-dimethyl-1,9a-dihydrofluoren-2-yl)-4b,5-dihydrochrysen-6-yl]-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),4,6,11,13(21),14,16,18-octaene.

Molecular Properties

Compound Name4-[12-(9,9-dimethyl-1,9a-dihydrofluoren-2-yl)-4b,5-dihydrochrysen-6-yl]-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),4,6,11,13(21),14,16,18-octaene
PubChem CID123434893
Molecular FormulaC53H42O
Molecular Weight694.92 g/mol
Exact Mass694.32
IUPAC Name4-[12-(9,9-dimethyl-1,9a-dihydrofluoren-2-yl)-4b,5-dihydrochrysen-6-yl]-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),4,6,11,13(21),14,16,18-octaene
SMILESCC1(C)c2ccccc2C2=CC=C(C3=CC4=c5ccccc5=C(C5=CC=CC6C5Oc5cc7ccccc7c7c5C6CC=C7)CC4c4ccccc43)CC21
InChIInChI=1S/C53H42O/c1-53(2)48-24-10-9-19-38(48)39-26-25-32(27-49(39)53)44-29-46-37-18-8-7-17-36(37)45(30-47(46)35-16-6-5-15-34(35)44)43-23-12-22-42-41-21-11-20-40-33-14-4-3-13-31(33)28-50(51(40)41)54-52(42)43/h3-20,22-26,28-29,41-42,47,49,52H,21,27,30H2,1-2H3
InChIKeyMQUTYWIIHOWZKR-UHFFFAOYSA-N
XLogP11.12
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.92
LogP ≤ 511.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 4-[12-(9,9-dimethyl-1,9a-dihydrofluoren-2-yl)-4b,5-dihydrochrysen-6-yl]-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),4,6,11,13(21),14,16,18-octaene with MolForge

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Related Compounds

2-(4a,8a-dihydronaphthalen-1-yl)-9,9-dimethyl-1,9a-dihydrofluorene
CID 123963196
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CID 90732347
6,12-bis(1,7,8,8a-tetrahydronaphthalen-1-yl)-3-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethyl-1,9a-dihydrofluoren-2-yl]-1,2,4b,10,10a,10b-hexahydrochrysene
CID 90718313
3-(9,9-dimethyl-1,9a-dihydrofluoren-2-yl)-6,12-bis(9,9-dimethyl-1,2-dihydrofluoren-2-yl)-4b,10b-dihydrochrysene
CID 90753880
(4-anthracen-9-yl-2-methyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)-dimethyl-(2,3,4,5-tetramethylcyclopentyl)silane
CID 162694927
2-[(8aR)-4-iodo-1,7,8,8a-tetrahydronaphthalen-1-yl]-9,9-dimethyl-1,9a-dihydrofluorene
CID 70994381
9,9-dimethyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)-1,9a-dihydrofluoren-2-amine
CID 129228869
3-[9-(9,9-dimethyl-1,9a-dihydrofluoren-2-yl)carbazol-3-yl]-6,9-diphenylcarbazole
CID 129298840
N-(9,9-dimethyl-1,9a-dihydrofluoren-2-yl)-N-(9,9-dimethyl-4b,8a-dihydrofluoren-2-yl)-6-(9,9-dimethyl-6,7-dihydrofluoren-2-yl)-10a,11-dihydronaphtho[2,3-b][1]benzofuran-2-amine
CID 170038536
8-(10-cyclohexa-1,3-dien-1-yl-4a,9a-dihydroanthracen-9-yl)-2-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-6,6,12,12-tetramethyl-1,9,10,12a-tetrahydroindeno[1,2-b]fluorene
CID 90843034
2-[4-[3-buta-1,3-dienyl-4-(3-phenyl-7,8-dihydronaphthalen-2-yl)-4a,8a-dihydronaphthalen-1-yl]cyclohexa-1,3-dien-1-yl]-9,9-dimethyl-1,9a-dihydrofluorene
CID 90774554
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

Frequently Asked Questions

What is the IUPAC name of 4-[12-(9,9-dimethyl-1,9a-dihydrofluoren-2-yl)-4b,5-dihydrochrysen-6-yl]-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),4,6,11,13(21),14,16,18-octaene?
The IUPAC name of 4-[12-(9,9-dimethyl-1,9a-dihydrofluoren-2-yl)-4b,5-dihydrochrysen-6-yl]-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),4,6,11,13(21),14,16,18-octaene (CID 123434893) is 4-[12-(9,9-dimethyl-1,9a-dihydrofluoren-2-yl)-4b,5-dihydrochrysen-6-yl]-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),4,6,11,13(21),14,16,18-octaene.
What is the SMILES notation for 4-[12-(9,9-dimethyl-1,9a-dihydrofluoren-2-yl)-4b,5-dihydrochrysen-6-yl]-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),4,6,11,13(21),14,16,18-octaene?
The canonical SMILES for 4-[12-(9,9-dimethyl-1,9a-dihydrofluoren-2-yl)-4b,5-dihydrochrysen-6-yl]-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),4,6,11,13(21),14,16,18-octaene is CC1(C)c2ccccc2C2=CC=C(C3=CC4=c5ccccc5=C(C5=CC=CC6C5Oc5cc7ccccc7c7c5C6CC=C7)CC4c4ccccc43)CC21.
What is the InChIKey of 4-[12-(9,9-dimethyl-1,9a-dihydrofluoren-2-yl)-4b,5-dihydrochrysen-6-yl]-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),4,6,11,13(21),14,16,18-octaene?
The InChIKey is MQUTYWIIHOWZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H42O/c1-53(2)48-24-10-9-19-38(48)39-26-25-32(27-49(39)53)44-29-46-37-18-8-7-17-36(37)45(30-47(46)35-16-6-5-15-34(35)44)43-23-12-22-42-41-21-11-20-40-33-14-4-3-13-31(33)28-50(51(40)41)54-52(42)43/h3-20,22-26,28-29,41-42,47,49,52H,21,27,30H2,1-2H3.
What are the key properties of 4-[12-(9,9-dimethyl-1,9a-dihydrofluoren-2-yl)-4b,5-dihydrochrysen-6-yl]-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),4,6,11,13(21),14,16,18-octaene?
4-[12-(9,9-dimethyl-1,9a-dihydrofluoren-2-yl)-4b,5-dihydrochrysen-6-yl]-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),4,6,11,13(21),14,16,18-octaene has a molecular weight of 694.92 g/mol, XLogP of 11.12, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[12-(9,9-dimethyl-1,9a-dihydrofluoren-2-yl)-4b,5-dihydrochrysen-6-yl]-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),4,6,11,13(21),14,16,18-octaene is sourced from PubChem (CID 123434893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).