(5Z)-1-[4-[4-(5-cyclohexa-1,3-dien-1-yl-3-cyclohexa-1,5-dien-1-ylcyclohex-2-en-1-yl)-1,4,4a,7,8,8a-hexahydronaphthalen-1-yl]cyclohex-2-en-1-yl]-5-ethylidene-7-methylnonan-1-amine

C46H65N — CID 67951455

IUPAC(5Z)-1-[4-[4-(5-cyclohexa-1,3-dien-1-yl-3-cyclohexa-1,5-dien-1-ylcyclohex-2-en-1-yl)-1,4,4a,7,8,8a-hexahydronaphthalen-1-yl]cyclohex-2-en-1-yl]-5-ethylidene-7-methylnonan-1-amine
SMILESC/C=C(/CCCC(N)C1C=CC(C2C=CC(C3C=C(C4=CCCC=C4)CC(C4=CC=CCC4)C3)C3C=CCCC23)CC1)CC(C)CC
InChIInChI=1S/C46H65N/c1-4-33(3)29-34(5-2)15-14-22-46(47)38-25-23-37(24-26-38)42-27-28-43(45-21-13-12-20-44(42)45)41-31-39(35-16-8-6-9-17-35)30-40(32-41)36-18-10-7-11-19-36/h5-6,8,10,13,16,18-19,21,23,25,27-28,32-33,37-39,41-46H,4,7,9,11-12,14-15,17,20,22,24,26,29-31,47H2,1-3H3/b34-5-
InChIKeyZYVSZBYHCRQDJH-ORIPFUIRSA-N
MW632.03 g/mol
LogP12.34
Rot. Bonds12

About (5Z)-1-[4-[4-(5-cyclohexa-1,3-dien-1-yl-3-cyclohexa-1,5-dien-1-ylcyclohex-2-en-1-yl)-1,4,4a,7,8,8a-hexahydronaphthalen-1-yl]cyclohex-2-en-1-yl]-5-ethylidene-7-methylnonan-1-amine

(5Z)-1-[4-[4-(5-cyclohexa-1,3-dien-1-yl-3-cyclohexa-1,5-dien-1-ylcyclohex-2-en-1-yl)-1,4,4a,7,8,8a-hexahydronaphthalen-1-yl]cyclohex-2-en-1-yl]-5-ethylidene-7-methylnonan-1-amine (PubChem CID 67951455) has the molecular formula C46H65N and a molecular weight of 632.03 g/mol. Its IUPAC name is (5Z)-1-[4-[4-(5-cyclohexa-1,3-dien-1-yl-3-cyclohexa-1,5-dien-1-ylcyclohex-2-en-1-yl)-1,4,4a,7,8,8a-hexahydronaphthalen-1-yl]cyclohex-2-en-1-yl]-5-ethylidene-7-methylnonan-1-amine.

Molecular Properties

Compound Name(5Z)-1-[4-[4-(5-cyclohexa-1,3-dien-1-yl-3-cyclohexa-1,5-dien-1-ylcyclohex-2-en-1-yl)-1,4,4a,7,8,8a-hexahydronaphthalen-1-yl]cyclohex-2-en-1-yl]-5-ethylidene-7-methylnonan-1-amine
PubChem CID67951455
Molecular FormulaC46H65N
Molecular Weight632.03 g/mol
Exact Mass631.51
IUPAC Name(5Z)-1-[4-[4-(5-cyclohexa-1,3-dien-1-yl-3-cyclohexa-1,5-dien-1-ylcyclohex-2-en-1-yl)-1,4,4a,7,8,8a-hexahydronaphthalen-1-yl]cyclohex-2-en-1-yl]-5-ethylidene-7-methylnonan-1-amine
SMILESC/C=C(/CCCC(N)C1C=CC(C2C=CC(C3C=C(C4=CCCC=C4)CC(C4=CC=CCC4)C3)C3C=CCCC23)CC1)CC(C)CC
InChIInChI=1S/C46H65N/c1-4-33(3)29-34(5-2)15-14-22-46(47)38-25-23-37(24-26-38)42-27-28-43(45-21-13-12-20-44(42)45)41-31-39(35-16-8-6-9-17-35)30-40(32-41)36-18-10-7-11-19-36/h5-6,8,10,13,16,18-19,21,23,25,27-28,32-33,37-39,41-46H,4,7,9,11-12,14-15,17,20,22,24,26,29-31,47H2,1-3H3/b34-5-
InChIKeyZYVSZBYHCRQDJH-ORIPFUIRSA-N
XLogP12.34
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.03
LogP ≤ 512.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (5Z)-1-[4-[4-(5-cyclohexa-1,3-dien-1-yl-3-cyclohexa-1,5-dien-1-ylcyclohex-2-en-1-yl)-1,4,4a,7,8,8a-hexahydronaphthalen-1-yl]cyclohex-2-en-1-yl]-5-ethylidene-7-methylnonan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5Z)-1-[4-[4-(5-cyclohexa-1,3-dien-1-yl-3-cyclohexa-1,5-dien-1-ylcyclohex-2-en-1-yl)-1,4,4a,7,8,8a-hexahydronaphthalen-1-yl]cyclohex-2-en-1-yl]-5-ethylidene-7-methylnonan-1-amine?
The IUPAC name of (5Z)-1-[4-[4-(5-cyclohexa-1,3-dien-1-yl-3-cyclohexa-1,5-dien-1-ylcyclohex-2-en-1-yl)-1,4,4a,7,8,8a-hexahydronaphthalen-1-yl]cyclohex-2-en-1-yl]-5-ethylidene-7-methylnonan-1-amine (CID 67951455) is (5Z)-1-[4-[4-(5-cyclohexa-1,3-dien-1-yl-3-cyclohexa-1,5-dien-1-ylcyclohex-2-en-1-yl)-1,4,4a,7,8,8a-hexahydronaphthalen-1-yl]cyclohex-2-en-1-yl]-5-ethylidene-7-methylnonan-1-amine.
What is the SMILES notation for (5Z)-1-[4-[4-(5-cyclohexa-1,3-dien-1-yl-3-cyclohexa-1,5-dien-1-ylcyclohex-2-en-1-yl)-1,4,4a,7,8,8a-hexahydronaphthalen-1-yl]cyclohex-2-en-1-yl]-5-ethylidene-7-methylnonan-1-amine?
The canonical SMILES for (5Z)-1-[4-[4-(5-cyclohexa-1,3-dien-1-yl-3-cyclohexa-1,5-dien-1-ylcyclohex-2-en-1-yl)-1,4,4a,7,8,8a-hexahydronaphthalen-1-yl]cyclohex-2-en-1-yl]-5-ethylidene-7-methylnonan-1-amine is C/C=C(/CCCC(N)C1C=CC(C2C=CC(C3C=C(C4=CCCC=C4)CC(C4=CC=CCC4)C3)C3C=CCCC23)CC1)CC(C)CC.
What is the InChIKey of (5Z)-1-[4-[4-(5-cyclohexa-1,3-dien-1-yl-3-cyclohexa-1,5-dien-1-ylcyclohex-2-en-1-yl)-1,4,4a,7,8,8a-hexahydronaphthalen-1-yl]cyclohex-2-en-1-yl]-5-ethylidene-7-methylnonan-1-amine?
The InChIKey is ZYVSZBYHCRQDJH-ORIPFUIRSA-N. The full InChI is InChI=1S/C46H65N/c1-4-33(3)29-34(5-2)15-14-22-46(47)38-25-23-37(24-26-38)42-27-28-43(45-21-13-12-20-44(42)45)41-31-39(35-16-8-6-9-17-35)30-40(32-41)36-18-10-7-11-19-36/h5-6,8,10,13,16,18-19,21,23,25,27-28,32-33,37-39,41-46H,4,7,9,11-12,14-15,17,20,22,24,26,29-31,47H2,1-3H3/b34-5-.
What are the key properties of (5Z)-1-[4-[4-(5-cyclohexa-1,3-dien-1-yl-3-cyclohexa-1,5-dien-1-ylcyclohex-2-en-1-yl)-1,4,4a,7,8,8a-hexahydronaphthalen-1-yl]cyclohex-2-en-1-yl]-5-ethylidene-7-methylnonan-1-amine?
(5Z)-1-[4-[4-(5-cyclohexa-1,3-dien-1-yl-3-cyclohexa-1,5-dien-1-ylcyclohex-2-en-1-yl)-1,4,4a,7,8,8a-hexahydronaphthalen-1-yl]cyclohex-2-en-1-yl]-5-ethylidene-7-methylnonan-1-amine has a molecular weight of 632.03 g/mol, XLogP of 12.34, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-1-[4-[4-(5-cyclohexa-1,3-dien-1-yl-3-cyclohexa-1,5-dien-1-ylcyclohex-2-en-1-yl)-1,4,4a,7,8,8a-hexahydronaphthalen-1-yl]cyclohex-2-en-1-yl]-5-ethylidene-7-methylnonan-1-amine is sourced from PubChem (CID 67951455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).