4-[10-[(E)-2-[9,9-diethyl-7-[(E)-2-[10-[(1E,2Z)-4-methyl-1-(6-methylcyclohexa-2,4-dien-1-ylidene)penta-2,4-dienyl]-1,3a,4,5,6b,7,10,11,12b,12c-decahydroperylen-3-yl]ethenyl]-3,4,5,6-tetrahydrofluoren-2-yl]ethenyl]-4,5,6,6a,8,9,9a,10,11,12,12b,12c-dodecahydroperylen-3-yl]-2,3-dihydroquinoline

C83H89N — CID 88995425

IUPAC4-[10-[(E)-2-[9,9-diethyl-7-[(E)-2-[10-[(1E,2Z)-4-methyl-1-(6-methylcyclohexa-2,4-dien-1-ylidene)penta-2,4-dienyl]-1,3a,4,5,6b,7,10,11,12b,12c-decahydroperylen-3-yl]ethenyl]-3,4,5,6-tetrahydrofluoren-2-yl]ethenyl]-4,5,6,6a,8,9,9a,10,11,12,12b,12c-dodecahydroperylen-3-yl]-2,3-dihydroquinoline
SMILESC=C(C)/C=C\C(=C1\C=CC=CC1C)C1CC=C2C3=C1C=CCC3C1=CCCC3C(/C=C/C4=CC5=C(CC4)C4=C(C=C(/C=C/C6CCC7=C8C(=CCCC86)C6CCCC8=C(C9=c%10ccccc%10=NCC9)C=CC7C86)CC4)C5(CC)CC)=CCC2C13
InChIInChI=1S/C83H89N/c1-6-83(7-2)76-48-52(29-33-54-35-40-72-74-44-42-60(59(37-28-50(3)4)56-17-9-8-16-51(56)5)66-21-14-25-70(81(66)74)68-23-12-19-57(54)79(68)72)31-38-63(76)64-39-32-53(49-77(64)83)30-34-55-36-41-73-75-45-43-61(62-46-47-84-78-27-11-10-18-65(62)78)67-22-15-26-71(82(67)75)69-24-13-20-58(55)80(69)73/h8-11,14,16-18,21,23-24,27-30,33-35,37,43-45,48-49,51,55,57-58,60,70-72,75,79,82H,3,6-7,12-13,15,19-20,22,25-26,31-32,36,38-42,46-47H2,1-2,4-5H3/b33-29+,34-30+,37-28-,59-56+
InChIKeyTZYZAHLRKWDMQD-XETLENLPSA-N
MW1100.63 g/mol
LogP19.70
Rot. Bonds10

About 4-[10-[(E)-2-[9,9-diethyl-7-[(E)-2-[10-[(1E,2Z)-4-methyl-1-(6-methylcyclohexa-2,4-dien-1-ylidene)penta-2,4-dienyl]-1,3a,4,5,6b,7,10,11,12b,12c-decahydroperylen-3-yl]ethenyl]-3,4,5,6-tetrahydrofluoren-2-yl]ethenyl]-4,5,6,6a,8,9,9a,10,11,12,12b,12c-dodecahydroperylen-3-yl]-2,3-dihydroquinoline

4-[10-[(E)-2-[9,9-diethyl-7-[(E)-2-[10-[(1E,2Z)-4-methyl-1-(6-methylcyclohexa-2,4-dien-1-ylidene)penta-2,4-dienyl]-1,3a,4,5,6b,7,10,11,12b,12c-decahydroperylen-3-yl]ethenyl]-3,4,5,6-tetrahydrofluoren-2-yl]ethenyl]-4,5,6,6a,8,9,9a,10,11,12,12b,12c-dodecahydroperylen-3-yl]-2,3-dihydroquinoline (PubChem CID 88995425) has the molecular formula C83H89N and a molecular weight of 1100.63 g/mol. Its IUPAC name is 4-[10-[(E)-2-[9,9-diethyl-7-[(E)-2-[10-[(1E,2Z)-4-methyl-1-(6-methylcyclohexa-2,4-dien-1-ylidene)penta-2,4-dienyl]-1,3a,4,5,6b,7,10,11,12b,12c-decahydroperylen-3-yl]ethenyl]-3,4,5,6-tetrahydrofluoren-2-yl]ethenyl]-4,5,6,6a,8,9,9a,10,11,12,12b,12c-dodecahydroperylen-3-yl]-2,3-dihydroquinoline.

Molecular Properties

Compound Name4-[10-[(E)-2-[9,9-diethyl-7-[(E)-2-[10-[(1E,2Z)-4-methyl-1-(6-methylcyclohexa-2,4-dien-1-ylidene)penta-2,4-dienyl]-1,3a,4,5,6b,7,10,11,12b,12c-decahydroperylen-3-yl]ethenyl]-3,4,5,6-tetrahydrofluoren-2-yl]ethenyl]-4,5,6,6a,8,9,9a,10,11,12,12b,12c-dodecahydroperylen-3-yl]-2,3-dihydroquinoline
PubChem CID88995425
Molecular FormulaC83H89N
Molecular Weight1100.63 g/mol
Exact Mass1099.70
IUPAC Name4-[10-[(E)-2-[9,9-diethyl-7-[(E)-2-[10-[(1E,2Z)-4-methyl-1-(6-methylcyclohexa-2,4-dien-1-ylidene)penta-2,4-dienyl]-1,3a,4,5,6b,7,10,11,12b,12c-decahydroperylen-3-yl]ethenyl]-3,4,5,6-tetrahydrofluoren-2-yl]ethenyl]-4,5,6,6a,8,9,9a,10,11,12,12b,12c-dodecahydroperylen-3-yl]-2,3-dihydroquinoline
SMILESC=C(C)/C=C\C(=C1\C=CC=CC1C)C1CC=C2C3=C1C=CCC3C1=CCCC3C(/C=C/C4=CC5=C(CC4)C4=C(C=C(/C=C/C6CCC7=C8C(=CCCC86)C6CCCC8=C(C9=c%10ccccc%10=NCC9)C=CC7C86)CC4)C5(CC)CC)=CCC2C13
InChIInChI=1S/C83H89N/c1-6-83(7-2)76-48-52(29-33-54-35-40-72-74-44-42-60(59(37-28-50(3)4)56-17-9-8-16-51(56)5)66-21-14-25-70(81(66)74)68-23-12-19-57(54)79(68)72)31-38-63(76)64-39-32-53(49-77(64)83)30-34-55-36-41-73-75-45-43-61(62-46-47-84-78-27-11-10-18-65(62)78)67-22-15-26-71(82(67)75)69-24-13-20-58(55)80(69)73/h8-11,14,16-18,21,23-24,27-30,33-35,37,43-45,48-49,51,55,57-58,60,70-72,75,79,82H,3,6-7,12-13,15,19-20,22,25-26,31-32,36,38-42,46-47H2,1-2,4-5H3/b33-29+,34-30+,37-28-,59-56+
InChIKeyTZYZAHLRKWDMQD-XETLENLPSA-N
XLogP19.70
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001100.63
LogP ≤ 519.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-[10-[(E)-2-[9,9-diethyl-7-[(E)-2-[10-[(1E,2Z)-4-methyl-1-(6-methylcyclohexa-2,4-dien-1-ylidene)penta-2,4-dienyl]-1,3a,4,5,6b,7,10,11,12b,12c-decahydroperylen-3-yl]ethenyl]-3,4,5,6-tetrahydrofluoren-2-yl]ethenyl]-4,5,6,6a,8,9,9a,10,11,12,12b,12c-dodecahydroperylen-3-yl]-2,3-dihydroquinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[10-[(E)-2-[9,9-diethyl-7-[(E)-2-[10-[(1E,2Z)-4-methyl-1-(6-methylcyclohexa-2,4-dien-1-ylidene)penta-2,4-dienyl]-1,3a,4,5,6b,7,10,11,12b,12c-decahydroperylen-3-yl]ethenyl]-3,4,5,6-tetrahydrofluoren-2-yl]ethenyl]-4,5,6,6a,8,9,9a,10,11,12,12b,12c-dodecahydroperylen-3-yl]-2,3-dihydroquinoline?
The IUPAC name of 4-[10-[(E)-2-[9,9-diethyl-7-[(E)-2-[10-[(1E,2Z)-4-methyl-1-(6-methylcyclohexa-2,4-dien-1-ylidene)penta-2,4-dienyl]-1,3a,4,5,6b,7,10,11,12b,12c-decahydroperylen-3-yl]ethenyl]-3,4,5,6-tetrahydrofluoren-2-yl]ethenyl]-4,5,6,6a,8,9,9a,10,11,12,12b,12c-dodecahydroperylen-3-yl]-2,3-dihydroquinoline (CID 88995425) is 4-[10-[(E)-2-[9,9-diethyl-7-[(E)-2-[10-[(1E,2Z)-4-methyl-1-(6-methylcyclohexa-2,4-dien-1-ylidene)penta-2,4-dienyl]-1,3a,4,5,6b,7,10,11,12b,12c-decahydroperylen-3-yl]ethenyl]-3,4,5,6-tetrahydrofluoren-2-yl]ethenyl]-4,5,6,6a,8,9,9a,10,11,12,12b,12c-dodecahydroperylen-3-yl]-2,3-dihydroquinoline.
What is the SMILES notation for 4-[10-[(E)-2-[9,9-diethyl-7-[(E)-2-[10-[(1E,2Z)-4-methyl-1-(6-methylcyclohexa-2,4-dien-1-ylidene)penta-2,4-dienyl]-1,3a,4,5,6b,7,10,11,12b,12c-decahydroperylen-3-yl]ethenyl]-3,4,5,6-tetrahydrofluoren-2-yl]ethenyl]-4,5,6,6a,8,9,9a,10,11,12,12b,12c-dodecahydroperylen-3-yl]-2,3-dihydroquinoline?
The canonical SMILES for 4-[10-[(E)-2-[9,9-diethyl-7-[(E)-2-[10-[(1E,2Z)-4-methyl-1-(6-methylcyclohexa-2,4-dien-1-ylidene)penta-2,4-dienyl]-1,3a,4,5,6b,7,10,11,12b,12c-decahydroperylen-3-yl]ethenyl]-3,4,5,6-tetrahydrofluoren-2-yl]ethenyl]-4,5,6,6a,8,9,9a,10,11,12,12b,12c-dodecahydroperylen-3-yl]-2,3-dihydroquinoline is C=C(C)/C=C\C(=C1\C=CC=CC1C)C1CC=C2C3=C1C=CCC3C1=CCCC3C(/C=C/C4=CC5=C(CC4)C4=C(C=C(/C=C/C6CCC7=C8C(=CCCC86)C6CCCC8=C(C9=c%10ccccc%10=NCC9)C=CC7C86)CC4)C5(CC)CC)=CCC2C13.
What is the InChIKey of 4-[10-[(E)-2-[9,9-diethyl-7-[(E)-2-[10-[(1E,2Z)-4-methyl-1-(6-methylcyclohexa-2,4-dien-1-ylidene)penta-2,4-dienyl]-1,3a,4,5,6b,7,10,11,12b,12c-decahydroperylen-3-yl]ethenyl]-3,4,5,6-tetrahydrofluoren-2-yl]ethenyl]-4,5,6,6a,8,9,9a,10,11,12,12b,12c-dodecahydroperylen-3-yl]-2,3-dihydroquinoline?
The InChIKey is TZYZAHLRKWDMQD-XETLENLPSA-N. The full InChI is InChI=1S/C83H89N/c1-6-83(7-2)76-48-52(29-33-54-35-40-72-74-44-42-60(59(37-28-50(3)4)56-17-9-8-16-51(56)5)66-21-14-25-70(81(66)74)68-23-12-19-57(54)79(68)72)31-38-63(76)64-39-32-53(49-77(64)83)30-34-55-36-41-73-75-45-43-61(62-46-47-84-78-27-11-10-18-65(62)78)67-22-15-26-71(82(67)75)69-24-13-20-58(55)80(69)73/h8-11,14,16-18,21,23-24,27-30,33-35,37,43-45,48-49,51,55,57-58,60,70-72,75,79,82H,3,6-7,12-13,15,19-20,22,25-26,31-32,36,38-42,46-47H2,1-2,4-5H3/b33-29+,34-30+,37-28-,59-56+.
What are the key properties of 4-[10-[(E)-2-[9,9-diethyl-7-[(E)-2-[10-[(1E,2Z)-4-methyl-1-(6-methylcyclohexa-2,4-dien-1-ylidene)penta-2,4-dienyl]-1,3a,4,5,6b,7,10,11,12b,12c-decahydroperylen-3-yl]ethenyl]-3,4,5,6-tetrahydrofluoren-2-yl]ethenyl]-4,5,6,6a,8,9,9a,10,11,12,12b,12c-dodecahydroperylen-3-yl]-2,3-dihydroquinoline?
4-[10-[(E)-2-[9,9-diethyl-7-[(E)-2-[10-[(1E,2Z)-4-methyl-1-(6-methylcyclohexa-2,4-dien-1-ylidene)penta-2,4-dienyl]-1,3a,4,5,6b,7,10,11,12b,12c-decahydroperylen-3-yl]ethenyl]-3,4,5,6-tetrahydrofluoren-2-yl]ethenyl]-4,5,6,6a,8,9,9a,10,11,12,12b,12c-dodecahydroperylen-3-yl]-2,3-dihydroquinoline has a molecular weight of 1100.63 g/mol, XLogP of 19.70, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10-[(E)-2-[9,9-diethyl-7-[(E)-2-[10-[(1E,2Z)-4-methyl-1-(6-methylcyclohexa-2,4-dien-1-ylidene)penta-2,4-dienyl]-1,3a,4,5,6b,7,10,11,12b,12c-decahydroperylen-3-yl]ethenyl]-3,4,5,6-tetrahydrofluoren-2-yl]ethenyl]-4,5,6,6a,8,9,9a,10,11,12,12b,12c-dodecahydroperylen-3-yl]-2,3-dihydroquinoline is sourced from PubChem (CID 88995425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).