4-cyclohexa-2,4-dien-1-yl-2-phenyl-7-spiro[1,2,3,4,5,6-hexahydrofluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-2(7),3,8(13),9,17(22),20,24-heptaene]-2-yl-1,3-diazacyclohepta-3,5,6-triene

C54H52N2 — CID 126712790

IUPAC4-cyclohexa-2,4-dien-1-yl-2-phenyl-7-spiro[1,2,3,4,5,6-hexahydrofluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-2(7),3,8(13),9,17(22),20,24-heptaene]-2-yl-1,3-diazacyclohepta-3,5,6-triene
SMILESC1=CC(C2C=CC=CC2)=NC(c2ccccc2)NC=1C1CCC2=C(C1)C1(C3=CC4C5=C(CCC=C5)C5=C(CCC=C5)C4CC3C3=C1C=CCC3)C1=C2CCC=C1
InChIInChI=1S/C54H52N2/c1-3-15-34(16-4-1)51-29-30-52(56-53(55-51)35-17-5-2-6-18-35)36-27-28-43-41-23-11-13-25-47(41)54(49(43)31-36)48-26-14-12-24-42(48)46-32-44-39-21-9-7-19-37(39)38-20-8-10-22-40(38)45(44)33-50(46)54/h1-7,10,13-15,17-19,22,25-26,29,33-34,36,44-46,53,56H,8-9,11-12,16,20-21,23-24,27-28,31-32H2
InChIKeyUEQPCXHXLPGMRP-UHFFFAOYSA-N
MW729.02 g/mol
LogP12.79
Rot. Bonds3

About 4-cyclohexa-2,4-dien-1-yl-2-phenyl-7-spiro[1,2,3,4,5,6-hexahydrofluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-2(7),3,8(13),9,17(22),20,24-heptaene]-2-yl-1,3-diazacyclohepta-3,5,6-triene

4-cyclohexa-2,4-dien-1-yl-2-phenyl-7-spiro[1,2,3,4,5,6-hexahydrofluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-2(7),3,8(13),9,17(22),20,24-heptaene]-2-yl-1,3-diazacyclohepta-3,5,6-triene (PubChem CID 126712790) has the molecular formula C54H52N2 and a molecular weight of 729.02 g/mol. Its IUPAC name is 4-cyclohexa-2,4-dien-1-yl-2-phenyl-7-spiro[1,2,3,4,5,6-hexahydrofluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-2(7),3,8(13),9,17(22),20,24-heptaene]-2-yl-1,3-diazacyclohepta-3,5,6-triene.

Molecular Properties

Compound Name4-cyclohexa-2,4-dien-1-yl-2-phenyl-7-spiro[1,2,3,4,5,6-hexahydrofluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-2(7),3,8(13),9,17(22),20,24-heptaene]-2-yl-1,3-diazacyclohepta-3,5,6-triene
PubChem CID126712790
Molecular FormulaC54H52N2
Molecular Weight729.02 g/mol
Exact Mass728.41
IUPAC Name4-cyclohexa-2,4-dien-1-yl-2-phenyl-7-spiro[1,2,3,4,5,6-hexahydrofluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-2(7),3,8(13),9,17(22),20,24-heptaene]-2-yl-1,3-diazacyclohepta-3,5,6-triene
SMILESC1=CC(C2C=CC=CC2)=NC(c2ccccc2)NC=1C1CCC2=C(C1)C1(C3=CC4C5=C(CCC=C5)C5=C(CCC=C5)C4CC3C3=C1C=CCC3)C1=C2CCC=C1
InChIInChI=1S/C54H52N2/c1-3-15-34(16-4-1)51-29-30-52(56-53(55-51)35-17-5-2-6-18-35)36-27-28-43-41-23-11-13-25-47(41)54(49(43)31-36)48-26-14-12-24-42(48)46-32-44-39-21-9-7-19-37(39)38-20-8-10-22-40(38)45(44)33-50(46)54/h1-7,10,13-15,17-19,22,25-26,29,33-34,36,44-46,53,56H,8-9,11-12,16,20-21,23-24,27-28,31-32H2
InChIKeyUEQPCXHXLPGMRP-UHFFFAOYSA-N
XLogP12.79
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.02
LogP ≤ 512.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-cyclohexa-2,4-dien-1-yl-2-phenyl-7-spiro[1,2,3,4,5,6-hexahydrofluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-2(7),3,8(13),9,17(22),20,24-heptaene]-2-yl-1,3-diazacyclohepta-3,5,6-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohexa-2,4-dien-1-yl-2-phenyl-7-spiro[1,2,3,4,5,6-hexahydrofluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-2(7),3,8(13),9,17(22),20,24-heptaene]-2-yl-1,3-diazacyclohepta-3,5,6-triene?
The IUPAC name of 4-cyclohexa-2,4-dien-1-yl-2-phenyl-7-spiro[1,2,3,4,5,6-hexahydrofluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-2(7),3,8(13),9,17(22),20,24-heptaene]-2-yl-1,3-diazacyclohepta-3,5,6-triene (CID 126712790) is 4-cyclohexa-2,4-dien-1-yl-2-phenyl-7-spiro[1,2,3,4,5,6-hexahydrofluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-2(7),3,8(13),9,17(22),20,24-heptaene]-2-yl-1,3-diazacyclohepta-3,5,6-triene.
What is the SMILES notation for 4-cyclohexa-2,4-dien-1-yl-2-phenyl-7-spiro[1,2,3,4,5,6-hexahydrofluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-2(7),3,8(13),9,17(22),20,24-heptaene]-2-yl-1,3-diazacyclohepta-3,5,6-triene?
The canonical SMILES for 4-cyclohexa-2,4-dien-1-yl-2-phenyl-7-spiro[1,2,3,4,5,6-hexahydrofluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-2(7),3,8(13),9,17(22),20,24-heptaene]-2-yl-1,3-diazacyclohepta-3,5,6-triene is C1=CC(C2C=CC=CC2)=NC(c2ccccc2)NC=1C1CCC2=C(C1)C1(C3=CC4C5=C(CCC=C5)C5=C(CCC=C5)C4CC3C3=C1C=CCC3)C1=C2CCC=C1.
What is the InChIKey of 4-cyclohexa-2,4-dien-1-yl-2-phenyl-7-spiro[1,2,3,4,5,6-hexahydrofluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-2(7),3,8(13),9,17(22),20,24-heptaene]-2-yl-1,3-diazacyclohepta-3,5,6-triene?
The InChIKey is UEQPCXHXLPGMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H52N2/c1-3-15-34(16-4-1)51-29-30-52(56-53(55-51)35-17-5-2-6-18-35)36-27-28-43-41-23-11-13-25-47(41)54(49(43)31-36)48-26-14-12-24-42(48)46-32-44-39-21-9-7-19-37(39)38-20-8-10-22-40(38)45(44)33-50(46)54/h1-7,10,13-15,17-19,22,25-26,29,33-34,36,44-46,53,56H,8-9,11-12,16,20-21,23-24,27-28,31-32H2.
What are the key properties of 4-cyclohexa-2,4-dien-1-yl-2-phenyl-7-spiro[1,2,3,4,5,6-hexahydrofluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-2(7),3,8(13),9,17(22),20,24-heptaene]-2-yl-1,3-diazacyclohepta-3,5,6-triene?
4-cyclohexa-2,4-dien-1-yl-2-phenyl-7-spiro[1,2,3,4,5,6-hexahydrofluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-2(7),3,8(13),9,17(22),20,24-heptaene]-2-yl-1,3-diazacyclohepta-3,5,6-triene has a molecular weight of 729.02 g/mol, XLogP of 12.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexa-2,4-dien-1-yl-2-phenyl-7-spiro[1,2,3,4,5,6-hexahydrofluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-2(7),3,8(13),9,17(22),20,24-heptaene]-2-yl-1,3-diazacyclohepta-3,5,6-triene is sourced from PubChem (CID 126712790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).