N-cyclohex-2-en-1-yl-N-(4-cyclohex-3-en-1-ylcyclohex-3-en-1-yl)spiro[3,4,4b,5,6,7,8,8a-octahydrofluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-2(7),20,24-triene]-3-amine

C55H73N — CID 126712582

IUPACN-cyclohex-2-en-1-yl-N-(4-cyclohex-3-en-1-ylcyclohex-3-en-1-yl)spiro[3,4,4b,5,6,7,8,8a-octahydrofluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-2(7),20,24-triene]-3-amine
SMILESC1=CC(N(C2C=CC3=C(C2)C2CCCCC2C32C3=CC4C5=C(CCCC5)C5CCCCC5C4CC3C3CCC=CC32)C2CC=C(C3CC=CCC3)CC2)CCC1
InChIInChI=1S/C55H73N/c1-3-15-36(16-4-1)37-27-29-39(30-28-37)56(38-17-5-2-6-18-38)40-31-32-53-49(33-40)45-23-11-13-25-51(45)55(53)52-26-14-12-24-46(52)50-34-47-43-21-9-7-19-41(43)42-20-8-10-22-44(42)48(47)35-54(50)55/h1,3,5,14,17,26-27,31-32,35-36,38-41,43,45-48,50-52H,2,4,6-13,15-16,18-25,28-30,33-34H2
InChIKeyKJCKNCKVPXTYPZ-UHFFFAOYSA-N
MW748.20 g/mol
LogP14.13
Rot. Bonds4

About N-cyclohex-2-en-1-yl-N-(4-cyclohex-3-en-1-ylcyclohex-3-en-1-yl)spiro[3,4,4b,5,6,7,8,8a-octahydrofluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-2(7),20,24-triene]-3-amine

N-cyclohex-2-en-1-yl-N-(4-cyclohex-3-en-1-ylcyclohex-3-en-1-yl)spiro[3,4,4b,5,6,7,8,8a-octahydrofluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-2(7),20,24-triene]-3-amine (PubChem CID 126712582) has the molecular formula C55H73N and a molecular weight of 748.20 g/mol. Its IUPAC name is N-cyclohex-2-en-1-yl-N-(4-cyclohex-3-en-1-ylcyclohex-3-en-1-yl)spiro[3,4,4b,5,6,7,8,8a-octahydrofluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-2(7),20,24-triene]-3-amine.

Molecular Properties

Compound NameN-cyclohex-2-en-1-yl-N-(4-cyclohex-3-en-1-ylcyclohex-3-en-1-yl)spiro[3,4,4b,5,6,7,8,8a-octahydrofluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-2(7),20,24-triene]-3-amine
PubChem CID126712582
Molecular FormulaC55H73N
Molecular Weight748.20 g/mol
Exact Mass747.57
IUPAC NameN-cyclohex-2-en-1-yl-N-(4-cyclohex-3-en-1-ylcyclohex-3-en-1-yl)spiro[3,4,4b,5,6,7,8,8a-octahydrofluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-2(7),20,24-triene]-3-amine
SMILESC1=CC(N(C2C=CC3=C(C2)C2CCCCC2C32C3=CC4C5=C(CCCC5)C5CCCCC5C4CC3C3CCC=CC32)C2CC=C(C3CC=CCC3)CC2)CCC1
InChIInChI=1S/C55H73N/c1-3-15-36(16-4-1)37-27-29-39(30-28-37)56(38-17-5-2-6-18-38)40-31-32-53-49(33-40)45-23-11-13-25-51(45)55(53)52-26-14-12-24-46(52)50-34-47-43-21-9-7-19-41(43)42-20-8-10-22-44(42)48(47)35-54(50)55/h1,3,5,14,17,26-27,31-32,35-36,38-41,43,45-48,50-52H,2,4,6-13,15-16,18-25,28-30,33-34H2
InChIKeyKJCKNCKVPXTYPZ-UHFFFAOYSA-N
XLogP14.13
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.20
LogP ≤ 514.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-cyclohex-2-en-1-yl-N-(4-cyclohex-3-en-1-ylcyclohex-3-en-1-yl)spiro[3,4,4b,5,6,7,8,8a-octahydrofluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-2(7),20,24-triene]-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-cyclohex-2-en-1-yl-N-(4-cyclohex-3-en-1-ylcyclohex-3-en-1-yl)spiro[3,4,4b,5,6,7,8,8a-octahydrofluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-2(7),20,24-triene]-3-amine?
The IUPAC name of N-cyclohex-2-en-1-yl-N-(4-cyclohex-3-en-1-ylcyclohex-3-en-1-yl)spiro[3,4,4b,5,6,7,8,8a-octahydrofluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-2(7),20,24-triene]-3-amine (CID 126712582) is N-cyclohex-2-en-1-yl-N-(4-cyclohex-3-en-1-ylcyclohex-3-en-1-yl)spiro[3,4,4b,5,6,7,8,8a-octahydrofluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-2(7),20,24-triene]-3-amine.
What is the SMILES notation for N-cyclohex-2-en-1-yl-N-(4-cyclohex-3-en-1-ylcyclohex-3-en-1-yl)spiro[3,4,4b,5,6,7,8,8a-octahydrofluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-2(7),20,24-triene]-3-amine?
The canonical SMILES for N-cyclohex-2-en-1-yl-N-(4-cyclohex-3-en-1-ylcyclohex-3-en-1-yl)spiro[3,4,4b,5,6,7,8,8a-octahydrofluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-2(7),20,24-triene]-3-amine is C1=CC(N(C2C=CC3=C(C2)C2CCCCC2C32C3=CC4C5=C(CCCC5)C5CCCCC5C4CC3C3CCC=CC32)C2CC=C(C3CC=CCC3)CC2)CCC1.
What is the InChIKey of N-cyclohex-2-en-1-yl-N-(4-cyclohex-3-en-1-ylcyclohex-3-en-1-yl)spiro[3,4,4b,5,6,7,8,8a-octahydrofluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-2(7),20,24-triene]-3-amine?
The InChIKey is KJCKNCKVPXTYPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H73N/c1-3-15-36(16-4-1)37-27-29-39(30-28-37)56(38-17-5-2-6-18-38)40-31-32-53-49(33-40)45-23-11-13-25-51(45)55(53)52-26-14-12-24-46(52)50-34-47-43-21-9-7-19-41(43)42-20-8-10-22-44(42)48(47)35-54(50)55/h1,3,5,14,17,26-27,31-32,35-36,38-41,43,45-48,50-52H,2,4,6-13,15-16,18-25,28-30,33-34H2.
What are the key properties of N-cyclohex-2-en-1-yl-N-(4-cyclohex-3-en-1-ylcyclohex-3-en-1-yl)spiro[3,4,4b,5,6,7,8,8a-octahydrofluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-2(7),20,24-triene]-3-amine?
N-cyclohex-2-en-1-yl-N-(4-cyclohex-3-en-1-ylcyclohex-3-en-1-yl)spiro[3,4,4b,5,6,7,8,8a-octahydrofluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-2(7),20,24-triene]-3-amine has a molecular weight of 748.20 g/mol, XLogP of 14.13, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohex-2-en-1-yl-N-(4-cyclohex-3-en-1-ylcyclohex-3-en-1-yl)spiro[3,4,4b,5,6,7,8,8a-octahydrofluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-2(7),20,24-triene]-3-amine is sourced from PubChem (CID 126712582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).