4-[4-[7'-[cyclohexa-2,4-dien-1-yl(phenyl)phosphoryl]spiro[4,4a-dihydrofluorene-9,9'-fluorene]-2'-yl]phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene

C62H43N2OP — CID 123979711

About 4-[4-[7'-[cyclohexa-2,4-dien-1-yl(phenyl)phosphoryl]spiro[4,4a-dihydrofluorene-9,9'-fluorene]-2'-yl]phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene

4-[4-[7'-[cyclohexa-2,4-dien-1-yl(phenyl)phosphoryl]spiro[4,4a-dihydrofluorene-9,9'-fluorene]-2'-yl]phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene (PubChem CID 123979711) has the molecular formula C62H43N2OP and a molecular weight of 863.01 g/mol. Its IUPAC name is 4-[4-[7'-[cyclohexa-2,4-dien-1-yl(phenyl)phosphoryl]spiro[4,4a-dihydrofluorene-9,9'-fluorene]-2'-yl]phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene.

Molecular Properties

• Compound Name: 4-[4-[7'-[cyclohexa-2,4-dien-1-yl(phenyl)phosphoryl]spiro[4,4a-dihydrofluorene-9,9'-fluorene]-2'-yl]phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
• PubChem CID: 123979711
• Molecular Formula: C62H43N2OP
• Molecular Weight: 863.01 g/mol
• Exact Mass: 862.31
• IUPAC Name: 4-[4-[7'-[cyclohexa-2,4-dien-1-yl(phenyl)phosphoryl]spiro[4,4a-dihydrofluorene-9,9'-fluorene]-2'-yl]phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
• SMILES: O=P(c1ccccc1)(c1ccc2c(c1)C1(C3=CC=CCC3c3ccccc31)c1cc(-c3ccc(-c4ccc5c6ccccc6n6c7ccccc7nc6c5c4)cc3)ccc1-2)C1C=CC=CC1
• InChI: InChI=1S/C62H43N2OP/c65-66(44-15-3-1-4-16-44,45-17-5-2-6-18-45)46-33-36-51-50-35-32-43(38-56(50)62(57(51)39-46)54-22-10-7-19-48(54)49-20-8-11-23-55(49)62)41-29-27-40(28-30-41)42-31-34-47-52-21-9-13-25-59(52)64-60-26-14-12-24-58(60)63-61(64)53(47)37-42/h1-17,19,21-39,45,49H,18,20H2
• InChIKey: JVRJJJRAQIPJRK-UHFFFAOYSA-N
• XLogP: 14.62
• TPSA: 34.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.01
LogP ≤ 5	14.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[7'-[cyclohexa-2,4-dien-1-yl(phenyl)phosphoryl]spiro[4,4a-dihydrofluorene-9,9'-fluorene]-2'-yl]phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?

The IUPAC name of 4-[4-[7'-[cyclohexa-2,4-dien-1-yl(phenyl)phosphoryl]spiro[4,4a-dihydrofluorene-9,9'-fluorene]-2'-yl]phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene (CID 123979711) is 4-[4-[7'-[cyclohexa-2,4-dien-1-yl(phenyl)phosphoryl]spiro[4,4a-dihydrofluorene-9,9'-fluorene]-2'-yl]phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene.

What is the SMILES notation for 4-[4-[7'-[cyclohexa-2,4-dien-1-yl(phenyl)phosphoryl]spiro[4,4a-dihydrofluorene-9,9'-fluorene]-2'-yl]phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?

The canonical SMILES for 4-[4-[7'-[cyclohexa-2,4-dien-1-yl(phenyl)phosphoryl]spiro[4,4a-dihydrofluorene-9,9'-fluorene]-2'-yl]phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene is O=P(c1ccccc1)(c1ccc2c(c1)C1(C3=CC=CCC3c3ccccc31)c1cc(-c3ccc(-c4ccc5c6ccccc6n6c7ccccc7nc6c5c4)cc3)ccc1-2)C1C=CC=CC1.

What is the InChIKey of 4-[4-[7'-[cyclohexa-2,4-dien-1-yl(phenyl)phosphoryl]spiro[4,4a-dihydrofluorene-9,9'-fluorene]-2'-yl]phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?

The InChIKey is JVRJJJRAQIPJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H43N2OP/c65-66(44-15-3-1-4-16-44,45-17-5-2-6-18-45)46-33-36-51-50-35-32-43(38-56(50)62(57(51)39-46)54-22-10-7-19-48(54)49-20-8-11-23-55(49)62)41-29-27-40(28-30-41)42-31-34-47-52-21-9-13-25-59(52)64-60-26-14-12-24-58(60)63-61(64)53(47)37-42/h1-17,19,21-39,45,49H,18,20H2.

What are the key properties of 4-[4-[7'-[cyclohexa-2,4-dien-1-yl(phenyl)phosphoryl]spiro[4,4a-dihydrofluorene-9,9'-fluorene]-2'-yl]phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?

4-[4-[7'-[cyclohexa-2,4-dien-1-yl(phenyl)phosphoryl]spiro[4,4a-dihydrofluorene-9,9'-fluorene]-2'-yl]phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene has a molecular weight of 863.01 g/mol, XLogP of 14.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[7'-[cyclohexa-2,4-dien-1-yl(phenyl)phosphoryl]spiro[4,4a-dihydrofluorene-9,9'-fluorene]-2'-yl]phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene is sourced from PubChem (CID 123979711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).