N-[1-[3-[2-[1,1-dimethyl-3-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3a,4-dihydrobenzo[e]indol-2-ylidene]ethylidene]-2-methylcyclohexen-1-yl]-5-methylhex-1-en-3-yl]-N-(3,3,4,4,6,6-hexafluorohexyl)cyclodeca-2,4,6,8-tetraen-1-amine

C52H59F15N2 — CID 123450702

IUPACN-[1-[3-[2-[1,1-dimethyl-3-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3a,4-dihydrobenzo[e]indol-2-ylidene]ethylidene]-2-methylcyclohexen-1-yl]-5-methylhex-1-en-3-yl]-N-(3,3,4,4,6,6-hexafluorohexyl)cyclodeca-2,4,6,8-tetraen-1-amine
SMILESCC1=C(C=CC(CC(C)C)N(CCC(F)(F)C(F)(F)CC(F)F)C2C=CC=CC=CC=CC2)CCCC1=CC=C1N(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C2CC=c3ccccc3=C2C1(C)C
InChIInChI=1S/C52H59F15N2/c1-34(2)32-40(68(39-19-11-9-7-6-8-10-12-20-39)30-28-47(55,56)49(59,60)33-44(53)54)25-22-36-17-15-18-37(35(36)3)24-27-43-46(4,5)45-41-21-14-13-16-38(41)23-26-42(45)69(43)31-29-48(57,58)50(61,62)51(63,64)52(65,66)67/h6-14,16,19,21-25,27,34,39-40,42,44H,15,17-18,20,26,28-33H2,1-5H3
InChIKeyRMYHFXCEJZXNBS-UHFFFAOYSA-N
MW997.03 g/mol
LogP14.49
Rot. Bonds18

About N-[1-[3-[2-[1,1-dimethyl-3-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3a,4-dihydrobenzo[e]indol-2-ylidene]ethylidene]-2-methylcyclohexen-1-yl]-5-methylhex-1-en-3-yl]-N-(3,3,4,4,6,6-hexafluorohexyl)cyclodeca-2,4,6,8-tetraen-1-amine

N-[1-[3-[2-[1,1-dimethyl-3-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3a,4-dihydrobenzo[e]indol-2-ylidene]ethylidene]-2-methylcyclohexen-1-yl]-5-methylhex-1-en-3-yl]-N-(3,3,4,4,6,6-hexafluorohexyl)cyclodeca-2,4,6,8-tetraen-1-amine (PubChem CID 123450702) has the molecular formula C52H59F15N2 and a molecular weight of 997.03 g/mol. Its IUPAC name is N-[1-[3-[2-[1,1-dimethyl-3-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3a,4-dihydrobenzo[e]indol-2-ylidene]ethylidene]-2-methylcyclohexen-1-yl]-5-methylhex-1-en-3-yl]-N-(3,3,4,4,6,6-hexafluorohexyl)cyclodeca-2,4,6,8-tetraen-1-amine.

Molecular Properties

Compound NameN-[1-[3-[2-[1,1-dimethyl-3-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3a,4-dihydrobenzo[e]indol-2-ylidene]ethylidene]-2-methylcyclohexen-1-yl]-5-methylhex-1-en-3-yl]-N-(3,3,4,4,6,6-hexafluorohexyl)cyclodeca-2,4,6,8-tetraen-1-amine
PubChem CID123450702
Molecular FormulaC52H59F15N2
Molecular Weight997.03 g/mol
Exact Mass996.44
IUPAC NameN-[1-[3-[2-[1,1-dimethyl-3-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3a,4-dihydrobenzo[e]indol-2-ylidene]ethylidene]-2-methylcyclohexen-1-yl]-5-methylhex-1-en-3-yl]-N-(3,3,4,4,6,6-hexafluorohexyl)cyclodeca-2,4,6,8-tetraen-1-amine
SMILESCC1=C(C=CC(CC(C)C)N(CCC(F)(F)C(F)(F)CC(F)F)C2C=CC=CC=CC=CC2)CCCC1=CC=C1N(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C2CC=c3ccccc3=C2C1(C)C
InChIInChI=1S/C52H59F15N2/c1-34(2)32-40(68(39-19-11-9-7-6-8-10-12-20-39)30-28-47(55,56)49(59,60)33-44(53)54)25-22-36-17-15-18-37(35(36)3)24-27-43-46(4,5)45-41-21-14-13-16-38(41)23-26-42(45)69(43)31-29-48(57,58)50(61,62)51(63,64)52(65,66)67/h6-14,16,19,21-25,27,34,39-40,42,44H,15,17-18,20,26,28-33H2,1-5H3
InChIKeyRMYHFXCEJZXNBS-UHFFFAOYSA-N
XLogP14.49
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500997.03
LogP ≤ 514.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[1-[3-[2-[1,1-dimethyl-3-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3a,4-dihydrobenzo[e]indol-2-ylidene]ethylidene]-2-methylcyclohexen-1-yl]-5-methylhex-1-en-3-yl]-N-(3,3,4,4,6,6-hexafluorohexyl)cyclodeca-2,4,6,8-tetraen-1-amine with MolForge

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Launch Full Analysis

Related Compounds

1-[3-Methyl-1-(4-methylcyclohexa-1,3-dien-1-yl)butyl]-5-[6-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-3a,4-dihydroindole
CID 134345660
4,7-difluoro-3a-[2-fluoro-3-[3-(4-methylpiperazin-1-yl)cyclohexa-2,4-dien-1-yl]buta-1,3-dienyl]-1,2-dimethyl-3,4-dihydro-2H-indole
CID 173648586
7,7-Diethyl-15,15-difluoro-6-methylidene-5-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,8,10,13-pentaene
CID 162582251
N-[4-(9-cyclohexa-1,3-dien-1-yl-4a,4b,8a,9a-tetrahydrocarbazol-3-yl)-5-methyl-3,4,4a,5,6,8a-hexahydronaphthalen-1-yl]-N-(5-cyclohex-3-en-1-yl-2-methylcyclohex-3-en-1-yl)-9,9-dimethyl-4,4a,7,8-tetrahydrofluoren-2-amine
CID 169969220

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[2-[1,1-dimethyl-3-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3a,4-dihydrobenzo[e]indol-2-ylidene]ethylidene]-2-methylcyclohexen-1-yl]-5-methylhex-1-en-3-yl]-N-(3,3,4,4,6,6-hexafluorohexyl)cyclodeca-2,4,6,8-tetraen-1-amine?
The IUPAC name of N-[1-[3-[2-[1,1-dimethyl-3-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3a,4-dihydrobenzo[e]indol-2-ylidene]ethylidene]-2-methylcyclohexen-1-yl]-5-methylhex-1-en-3-yl]-N-(3,3,4,4,6,6-hexafluorohexyl)cyclodeca-2,4,6,8-tetraen-1-amine (CID 123450702) is N-[1-[3-[2-[1,1-dimethyl-3-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3a,4-dihydrobenzo[e]indol-2-ylidene]ethylidene]-2-methylcyclohexen-1-yl]-5-methylhex-1-en-3-yl]-N-(3,3,4,4,6,6-hexafluorohexyl)cyclodeca-2,4,6,8-tetraen-1-amine.
What is the SMILES notation for N-[1-[3-[2-[1,1-dimethyl-3-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3a,4-dihydrobenzo[e]indol-2-ylidene]ethylidene]-2-methylcyclohexen-1-yl]-5-methylhex-1-en-3-yl]-N-(3,3,4,4,6,6-hexafluorohexyl)cyclodeca-2,4,6,8-tetraen-1-amine?
The canonical SMILES for N-[1-[3-[2-[1,1-dimethyl-3-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3a,4-dihydrobenzo[e]indol-2-ylidene]ethylidene]-2-methylcyclohexen-1-yl]-5-methylhex-1-en-3-yl]-N-(3,3,4,4,6,6-hexafluorohexyl)cyclodeca-2,4,6,8-tetraen-1-amine is CC1=C(C=CC(CC(C)C)N(CCC(F)(F)C(F)(F)CC(F)F)C2C=CC=CC=CC=CC2)CCCC1=CC=C1N(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C2CC=c3ccccc3=C2C1(C)C.
What is the InChIKey of N-[1-[3-[2-[1,1-dimethyl-3-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3a,4-dihydrobenzo[e]indol-2-ylidene]ethylidene]-2-methylcyclohexen-1-yl]-5-methylhex-1-en-3-yl]-N-(3,3,4,4,6,6-hexafluorohexyl)cyclodeca-2,4,6,8-tetraen-1-amine?
The InChIKey is RMYHFXCEJZXNBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H59F15N2/c1-34(2)32-40(68(39-19-11-9-7-6-8-10-12-20-39)30-28-47(55,56)49(59,60)33-44(53)54)25-22-36-17-15-18-37(35(36)3)24-27-43-46(4,5)45-41-21-14-13-16-38(41)23-26-42(45)69(43)31-29-48(57,58)50(61,62)51(63,64)52(65,66)67/h6-14,16,19,21-25,27,34,39-40,42,44H,15,17-18,20,26,28-33H2,1-5H3.
What are the key properties of N-[1-[3-[2-[1,1-dimethyl-3-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3a,4-dihydrobenzo[e]indol-2-ylidene]ethylidene]-2-methylcyclohexen-1-yl]-5-methylhex-1-en-3-yl]-N-(3,3,4,4,6,6-hexafluorohexyl)cyclodeca-2,4,6,8-tetraen-1-amine?
N-[1-[3-[2-[1,1-dimethyl-3-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3a,4-dihydrobenzo[e]indol-2-ylidene]ethylidene]-2-methylcyclohexen-1-yl]-5-methylhex-1-en-3-yl]-N-(3,3,4,4,6,6-hexafluorohexyl)cyclodeca-2,4,6,8-tetraen-1-amine has a molecular weight of 997.03 g/mol, XLogP of 14.49, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-[2-[1,1-dimethyl-3-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3a,4-dihydrobenzo[e]indol-2-ylidene]ethylidene]-2-methylcyclohexen-1-yl]-5-methylhex-1-en-3-yl]-N-(3,3,4,4,6,6-hexafluorohexyl)cyclodeca-2,4,6,8-tetraen-1-amine is sourced from PubChem (CID 123450702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).