12,17-diphenylspiro[1-azaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.020,25]heptacosa-2,4,6,8,11,13,15,17,19(27),20,22,24-dodecaene-10,9'-fluorene]-26-one

C50H29NO — CID 118343835

IUPAC12,17-diphenylspiro[1-azaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.020,25]heptacosa-2,4,6,8,11,13,15,17,19(27),20,22,24-dodecaene-10,9'-fluorene]-26-one
SMILESO=c1c2ccccc2c2cc(-c3ccccc3)cc3c4cc(-c5ccccc5)c5c(c4n1c23)-c1ccccc1C51c2ccccc2-c2ccccc21
InChIInChI=1S/C50H29NO/c52-49-36-22-8-7-19-33(36)39-27-32(30-15-3-1-4-16-30)28-40-41-29-38(31-17-5-2-6-18-31)46-45(48(41)51(49)47(39)40)37-23-11-14-26-44(37)50(46)42-24-12-9-20-34(42)35-21-10-13-25-43(35)50/h1-29H
InChIKeyYNHPBKZCDOWJLJ-UHFFFAOYSA-N
MW659.79 g/mol
LogP11.87
Rot. Bonds2

About 12,17-diphenylspiro[1-azaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.020,25]heptacosa-2,4,6,8,11,13,15,17,19(27),20,22,24-dodecaene-10,9'-fluorene]-26-one

12,17-diphenylspiro[1-azaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.020,25]heptacosa-2,4,6,8,11,13,15,17,19(27),20,22,24-dodecaene-10,9'-fluorene]-26-one (PubChem CID 118343835) has the molecular formula C50H29NO and a molecular weight of 659.79 g/mol. Its IUPAC name is 12,17-diphenylspiro[1-azaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.020,25]heptacosa-2,4,6,8,11,13,15,17,19(27),20,22,24-dodecaene-10,9'-fluorene]-26-one.

Molecular Properties

Compound Name12,17-diphenylspiro[1-azaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.020,25]heptacosa-2,4,6,8,11,13,15,17,19(27),20,22,24-dodecaene-10,9'-fluorene]-26-one
PubChem CID118343835
Molecular FormulaC50H29NO
Molecular Weight659.79 g/mol
Exact Mass659.22
IUPAC Name12,17-diphenylspiro[1-azaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.020,25]heptacosa-2,4,6,8,11,13,15,17,19(27),20,22,24-dodecaene-10,9'-fluorene]-26-one
SMILESO=c1c2ccccc2c2cc(-c3ccccc3)cc3c4cc(-c5ccccc5)c5c(c4n1c23)-c1ccccc1C51c2ccccc2-c2ccccc21
InChIInChI=1S/C50H29NO/c52-49-36-22-8-7-19-33(36)39-27-32(30-15-3-1-4-16-30)28-40-41-29-38(31-17-5-2-6-18-31)46-45(48(41)51(49)47(39)40)37-23-11-14-26-44(37)50(46)42-24-12-9-20-34(42)35-21-10-13-25-43(35)50/h1-29H
InChIKeyYNHPBKZCDOWJLJ-UHFFFAOYSA-N
XLogP11.87
TPSA21.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.79
LogP ≤ 511.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 12,17-diphenylspiro[1-azaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.020,25]heptacosa-2,4,6,8,11,13,15,17,19(27),20,22,24-dodecaene-10,9'-fluorene]-26-one with MolForge

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Related Compounds

12,17-diphenylspiro[1-azaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.020,25]heptacosa-2,4,6,8,11,13,15,17,19(27),20,22,24-dodecaene-10,9'-fluorene]-26-one;spiro[1-azaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.020,25]heptacosa-2(14),3(11),4,6,8,12,15,17,19(27),20,22,24-dodecaene-10,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]-26-one;spiro[1,17-diazaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.020,25]heptacosa-2(14),3(11),4,6,8,12,15(27),16,18,20,22,24-dodecaene-10,9'-fluorene]-26-one;spiro[1,22-diazaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.020,25]heptacosa-2(14),3(11),4,6,8,12,15(27),16,18,20(25),21,23-dodecaene-10,9'-fluorene]-26-one
CID 159443074
spiro[1-azaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.020,25]heptacosa-2(14),3(11),4,6,8,12,15,17,19(27),20,22,24-dodecaene-10,9'-fluorene]-26-one
CID 118343951
18-phenylspiro[15-thia-1-azaheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2(14),3,5,7,9,12,16,18,20(28),21,23,25-dodecaene-11,9'-fluorene]-27-one;spiro[1-azaheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2,4(12),5,7,9,13,16,18,20(28),21,23,25-dodecaene-11,9'-fluorene]-15,27-dione;spiro[15-thia-1-azaheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2(14),3,5,7,9,12,16,18,20(28),21,23,25-dodecaene-11,9'-fluorene]-27-one
CID 157089201
11-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene-2,20-dione
CID 118390342
4'-[3,5-bis[4-(3,5-diphenylphenyl)phenyl]phenyl]-9,9'-spirobi[fluorene]
CID 166563560
6'-[12-(3,5-diphenylphenyl)chrysen-6-yl]spiro[fluorene-9,20'-hexacyclo[10.9.2.05,22.08,23.013,21.014,19]tricosa-1,3,5,7,9,11,13(21),14,16,18,22-undecaene]
CID 153437207
14',21'-bis(3,5-diphenylphenyl)spiro[fluorene-9,10'-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene]
CID 58175351
N-[2-(4-phenylphenyl)phenyl]-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-1-amine
CID 130308426
2-(3,5-diphenylphenyl)-4-phenyl-6-(4-spiro[benzo[a]fluorene-11,9'-fluorene]-6-ylphenyl)-1,3,5-triazine
CID 165152132
22'-[4-(10-phenylanthracen-9-yl)phenyl]spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene]
CID 140962463
6'-[3-(3,5-diphenylphenyl)phenyl]spiro[fluorene-9,11'-indeno[1,2-c]quinoline]
CID 166898643
4-(3,5-diphenylphenyl)-2-phenyl-6-spiro[fluorene-9,21'-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene]-2-ylpyridine
CID 155186253

Frequently Asked Questions

What is the IUPAC name of 12,17-diphenylspiro[1-azaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.020,25]heptacosa-2,4,6,8,11,13,15,17,19(27),20,22,24-dodecaene-10,9'-fluorene]-26-one?
The IUPAC name of 12,17-diphenylspiro[1-azaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.020,25]heptacosa-2,4,6,8,11,13,15,17,19(27),20,22,24-dodecaene-10,9'-fluorene]-26-one (CID 118343835) is 12,17-diphenylspiro[1-azaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.020,25]heptacosa-2,4,6,8,11,13,15,17,19(27),20,22,24-dodecaene-10,9'-fluorene]-26-one.
What is the SMILES notation for 12,17-diphenylspiro[1-azaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.020,25]heptacosa-2,4,6,8,11,13,15,17,19(27),20,22,24-dodecaene-10,9'-fluorene]-26-one?
The canonical SMILES for 12,17-diphenylspiro[1-azaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.020,25]heptacosa-2,4,6,8,11,13,15,17,19(27),20,22,24-dodecaene-10,9'-fluorene]-26-one is O=c1c2ccccc2c2cc(-c3ccccc3)cc3c4cc(-c5ccccc5)c5c(c4n1c23)-c1ccccc1C51c2ccccc2-c2ccccc21.
What is the InChIKey of 12,17-diphenylspiro[1-azaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.020,25]heptacosa-2,4,6,8,11,13,15,17,19(27),20,22,24-dodecaene-10,9'-fluorene]-26-one?
The InChIKey is YNHPBKZCDOWJLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H29NO/c52-49-36-22-8-7-19-33(36)39-27-32(30-15-3-1-4-16-30)28-40-41-29-38(31-17-5-2-6-18-31)46-45(48(41)51(49)47(39)40)37-23-11-14-26-44(37)50(46)42-24-12-9-20-34(42)35-21-10-13-25-43(35)50/h1-29H.
What are the key properties of 12,17-diphenylspiro[1-azaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.020,25]heptacosa-2,4,6,8,11,13,15,17,19(27),20,22,24-dodecaene-10,9'-fluorene]-26-one?
12,17-diphenylspiro[1-azaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.020,25]heptacosa-2,4,6,8,11,13,15,17,19(27),20,22,24-dodecaene-10,9'-fluorene]-26-one has a molecular weight of 659.79 g/mol, XLogP of 11.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12,17-diphenylspiro[1-azaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.020,25]heptacosa-2,4,6,8,11,13,15,17,19(27),20,22,24-dodecaene-10,9'-fluorene]-26-one is sourced from PubChem (CID 118343835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).