9-cyclohex-3-en-1-yl-3-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-1(14),5,11,15,18,20-hexaene]-1-yl-2,3,4b,8a-tetrahydrocarbazole

C55H61N — CID 126712876

IUPAC9-cyclohex-3-en-1-yl-3-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-1(14),5,11,15,18,20-hexaene]-1-yl-2,3,4b,8a-tetrahydrocarbazole
SMILESC1=CC2C3=CC(C4=CCCC5=C4C4(C6CC7=C(C=C6C6C=CC=CC64)C4C=CCCC4C4C=CCCC74)C4CCCCC54)CC=C3N(C3CC=CCC3)C2C=C1
InChIInChI=1S/C55H61N/c1-2-15-35(16-3-1)56-52-28-13-10-23-43(52)48-31-34(29-30-53(48)56)36-24-14-25-44-41-21-8-11-26-49(41)55(54(36)44)50-27-12-9-22-42(50)47-32-45-39-19-6-4-17-37(39)38-18-5-7-20-40(38)46(45)33-51(47)55/h1-2,5-6,9-10,12-13,18-19,22-24,27-28,30-32,34-35,37-43,49-52H,3-4,7-8,11,14-17,20-21,25-26,29,33H2
InChIKeyTTXABWQTCPCPHM-UHFFFAOYSA-N
MW736.10 g/mol
LogP12.97
Rot. Bonds2

About 9-cyclohex-3-en-1-yl-3-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-1(14),5,11,15,18,20-hexaene]-1-yl-2,3,4b,8a-tetrahydrocarbazole

9-cyclohex-3-en-1-yl-3-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-1(14),5,11,15,18,20-hexaene]-1-yl-2,3,4b,8a-tetrahydrocarbazole (PubChem CID 126712876) has the molecular formula C55H61N and a molecular weight of 736.10 g/mol. Its IUPAC name is 9-cyclohex-3-en-1-yl-3-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-1(14),5,11,15,18,20-hexaene]-1-yl-2,3,4b,8a-tetrahydrocarbazole.

Molecular Properties

Compound Name9-cyclohex-3-en-1-yl-3-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-1(14),5,11,15,18,20-hexaene]-1-yl-2,3,4b,8a-tetrahydrocarbazole
PubChem CID126712876
Molecular FormulaC55H61N
Molecular Weight736.10 g/mol
Exact Mass735.48
IUPAC Name9-cyclohex-3-en-1-yl-3-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-1(14),5,11,15,18,20-hexaene]-1-yl-2,3,4b,8a-tetrahydrocarbazole
SMILESC1=CC2C3=CC(C4=CCCC5=C4C4(C6CC7=C(C=C6C6C=CC=CC64)C4C=CCCC4C4C=CCCC74)C4CCCCC54)CC=C3N(C3CC=CCC3)C2C=C1
InChIInChI=1S/C55H61N/c1-2-15-35(16-3-1)56-52-28-13-10-23-43(52)48-31-34(29-30-53(48)56)36-24-14-25-44-41-21-8-11-26-49(41)55(54(36)44)50-27-12-9-22-42(50)47-32-45-39-19-6-4-17-37(39)38-18-5-7-20-40(38)46(45)33-51(47)55/h1-2,5-6,9-10,12-13,18-19,22-24,27-28,30-32,34-35,37-43,49-52H,3-4,7-8,11,14-17,20-21,25-26,29,33H2
InChIKeyTTXABWQTCPCPHM-UHFFFAOYSA-N
XLogP12.97
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.10
LogP ≤ 512.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 9-cyclohex-3-en-1-yl-3-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-1(14),5,11,15,18,20-hexaene]-1-yl-2,3,4b,8a-tetrahydrocarbazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-cyclohex-3-en-1-yl-3-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-1(14),5,11,15,18,20-hexaene]-1-yl-2,3,4b,8a-tetrahydrocarbazole?
The IUPAC name of 9-cyclohex-3-en-1-yl-3-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-1(14),5,11,15,18,20-hexaene]-1-yl-2,3,4b,8a-tetrahydrocarbazole (CID 126712876) is 9-cyclohex-3-en-1-yl-3-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-1(14),5,11,15,18,20-hexaene]-1-yl-2,3,4b,8a-tetrahydrocarbazole.
What is the SMILES notation for 9-cyclohex-3-en-1-yl-3-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-1(14),5,11,15,18,20-hexaene]-1-yl-2,3,4b,8a-tetrahydrocarbazole?
The canonical SMILES for 9-cyclohex-3-en-1-yl-3-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-1(14),5,11,15,18,20-hexaene]-1-yl-2,3,4b,8a-tetrahydrocarbazole is C1=CC2C3=CC(C4=CCCC5=C4C4(C6CC7=C(C=C6C6C=CC=CC64)C4C=CCCC4C4C=CCCC74)C4CCCCC54)CC=C3N(C3CC=CCC3)C2C=C1.
What is the InChIKey of 9-cyclohex-3-en-1-yl-3-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-1(14),5,11,15,18,20-hexaene]-1-yl-2,3,4b,8a-tetrahydrocarbazole?
The InChIKey is TTXABWQTCPCPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H61N/c1-2-15-35(16-3-1)56-52-28-13-10-23-43(52)48-31-34(29-30-53(48)56)36-24-14-25-44-41-21-8-11-26-49(41)55(54(36)44)50-27-12-9-22-42(50)47-32-45-39-19-6-4-17-37(39)38-18-5-7-20-40(38)46(45)33-51(47)55/h1-2,5-6,9-10,12-13,18-19,22-24,27-28,30-32,34-35,37-43,49-52H,3-4,7-8,11,14-17,20-21,25-26,29,33H2.
What are the key properties of 9-cyclohex-3-en-1-yl-3-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-1(14),5,11,15,18,20-hexaene]-1-yl-2,3,4b,8a-tetrahydrocarbazole?
9-cyclohex-3-en-1-yl-3-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-1(14),5,11,15,18,20-hexaene]-1-yl-2,3,4b,8a-tetrahydrocarbazole has a molecular weight of 736.10 g/mol, XLogP of 12.97, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclohex-3-en-1-yl-3-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-1(14),5,11,15,18,20-hexaene]-1-yl-2,3,4b,8a-tetrahydrocarbazole is sourced from PubChem (CID 126712876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).