5-phenylspiro[1,5-diazaoctacyclo[14.11.1.13,26.02,14.04,12.06,11.020,28.022,27]nonacosa-2(14),3,6,8,10,12,16(28),17,19,22,24,26-dodecaene-21,9'-fluorene]-15,29-dione

C45H24N2O2 — CID 169078152

IUPAC5-phenylspiro[1,5-diazaoctacyclo[14.11.1.13,26.02,14.04,12.06,11.020,28.022,27]nonacosa-2(14),3,6,8,10,12,16(28),17,19,22,24,26-dodecaene-21,9'-fluorene]-15,29-dione
SMILESO=c1c2cccc3c2n2c4c(cccc4c(=O)c4c5c(cc1c42)c1ccccc1n5-c1ccccc1)C31c2ccccc2-c2ccccc21
InChIInChI=1S/C45H24N2O2/c48-43-29-17-10-21-35-39(29)47-40-30(18-11-22-36(40)45(35)33-19-7-4-14-26(33)27-15-5-8-20-34(27)45)44(49)38-41-31(24-32(43)42(38)47)28-16-6-9-23-37(28)46(41)25-12-2-1-3-13-25/h1-24H
InChIKeyGJNYPIGGPMBMPY-UHFFFAOYSA-N
MW624.70 g/mol
LogP9.33
Rot. Bonds1

About 5-phenylspiro[1,5-diazaoctacyclo[14.11.1.13,26.02,14.04,12.06,11.020,28.022,27]nonacosa-2(14),3,6,8,10,12,16(28),17,19,22,24,26-dodecaene-21,9'-fluorene]-15,29-dione

5-phenylspiro[1,5-diazaoctacyclo[14.11.1.13,26.02,14.04,12.06,11.020,28.022,27]nonacosa-2(14),3,6,8,10,12,16(28),17,19,22,24,26-dodecaene-21,9'-fluorene]-15,29-dione (PubChem CID 169078152) has the molecular formula C45H24N2O2 and a molecular weight of 624.70 g/mol. Its IUPAC name is 5-phenylspiro[1,5-diazaoctacyclo[14.11.1.13,26.02,14.04,12.06,11.020,28.022,27]nonacosa-2(14),3,6,8,10,12,16(28),17,19,22,24,26-dodecaene-21,9'-fluorene]-15,29-dione.

Molecular Properties

Compound Name5-phenylspiro[1,5-diazaoctacyclo[14.11.1.13,26.02,14.04,12.06,11.020,28.022,27]nonacosa-2(14),3,6,8,10,12,16(28),17,19,22,24,26-dodecaene-21,9'-fluorene]-15,29-dione
PubChem CID169078152
Molecular FormulaC45H24N2O2
Molecular Weight624.70 g/mol
Exact Mass624.18
IUPAC Name5-phenylspiro[1,5-diazaoctacyclo[14.11.1.13,26.02,14.04,12.06,11.020,28.022,27]nonacosa-2(14),3,6,8,10,12,16(28),17,19,22,24,26-dodecaene-21,9'-fluorene]-15,29-dione
SMILESO=c1c2cccc3c2n2c4c(cccc4c(=O)c4c5c(cc1c42)c1ccccc1n5-c1ccccc1)C31c2ccccc2-c2ccccc21
InChIInChI=1S/C45H24N2O2/c48-43-29-17-10-21-35-39(29)47-40-30(18-11-22-36(40)45(35)33-19-7-4-14-26(33)27-15-5-8-20-34(27)45)44(49)38-41-31(24-32(43)42(38)47)28-16-6-9-23-37(28)46(41)25-12-2-1-3-13-25/h1-24H
InChIKeyGJNYPIGGPMBMPY-UHFFFAOYSA-N
XLogP9.33
TPSA43.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.70
LogP ≤ 59.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 5-phenylspiro[1,5-diazaoctacyclo[14.11.1.13,26.02,14.04,12.06,11.020,28.022,27]nonacosa-2(14),3,6,8,10,12,16(28),17,19,22,24,26-dodecaene-21,9'-fluorene]-15,29-dione with MolForge

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Related Compounds

18,24-ditert-butyl-5-(4-tert-butylphenyl)spiro[1,5-diazaoctacyclo[14.11.1.13,26.02,14.04,12.06,11.020,28.022,27]nonacosa-2(14),3,6,8,10,12,16(28),17,19,22,24,26-dodecaene-21,9'-fluorene]-15,29-dione
CID 169078206
18,24-ditert-butyl-21,21-dimethyl-5-phenyl-1,5-diazaoctacyclo[14.11.1.13,26.02,14.04,12.06,11.020,28.022,27]nonacosa-2(14),3,6,8,10,12,16(28),17,19,22,24,26-dodecaene-15,29-dione
CID 169078210
3,19-diphenyl-3,19-diazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),4,6,8,12,14,16,20,22,24-undecaene-10,26-dione
CID 146334080
7-phenyl-5-(9,9'-spirobi[fluorene]-2-yl)indolo[2,3-b]carbazole
CID 122595613
24,24-dimethyl-3-phenyl-3,19-diazanonacyclo[17.13.1.02,10.04,9.012,33.013,18.020,32.023,31.025,30]tritriaconta-1,4,6,8,10,12(33),13,15,17,20(32),21,23(31),25,27,29-pentadecaene
CID 153449348
21,21,31,31-tetramethyl-3-phenyl-3,26-diazaundecacyclo[24.13.1.02,10.04,9.012,40.013,25.014,22.015,20.027,39.030,38.032,37]tetraconta-1,4,6,8,10,12(40),13(25),14(22),15,17,19,23,27(39),28,30(38),32,34,36-octadecaene
CID 146376435
N,9,9-triphenyl-N-[9-phenyl-9-(9-phenylcarbazol-1-yl)fluoren-2-yl]fluoren-2-amine
CID 134452955
5'-phenyl-2'-(9-phenylcarbazol-1-yl)spiro[fluorene-9,7'-indeno[2,1-b]carbazole]
CID 89472005
4-(9,9-diphenylfluoren-3-yl)-15,26-diphenyl-4,15,26-triazaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19(27),20,22,24-dodecaene
CID 176965403
9-phenyl-N-(9-phenylcarbazol-2-yl)-N-(9,9'-spirobi[fluorene]-3-yl)carbazol-2-amine
CID 145334998
methane;9-[3-(9-phenylfluoren-9-yl)phenyl]carbazole
CID 158348177
10-phenyl-1,10-diazaoctacyclo[17.12.1.02,7.08,32.09,17.011,16.020,25.026,31]dotriaconta-2,4,6,8,11,13,15,17,19(32),20,22,24,26,28,30-pentadecaene
CID 121446766

Frequently Asked Questions

What is the IUPAC name of 5-phenylspiro[1,5-diazaoctacyclo[14.11.1.13,26.02,14.04,12.06,11.020,28.022,27]nonacosa-2(14),3,6,8,10,12,16(28),17,19,22,24,26-dodecaene-21,9'-fluorene]-15,29-dione?
The IUPAC name of 5-phenylspiro[1,5-diazaoctacyclo[14.11.1.13,26.02,14.04,12.06,11.020,28.022,27]nonacosa-2(14),3,6,8,10,12,16(28),17,19,22,24,26-dodecaene-21,9'-fluorene]-15,29-dione (CID 169078152) is 5-phenylspiro[1,5-diazaoctacyclo[14.11.1.13,26.02,14.04,12.06,11.020,28.022,27]nonacosa-2(14),3,6,8,10,12,16(28),17,19,22,24,26-dodecaene-21,9'-fluorene]-15,29-dione.
What is the SMILES notation for 5-phenylspiro[1,5-diazaoctacyclo[14.11.1.13,26.02,14.04,12.06,11.020,28.022,27]nonacosa-2(14),3,6,8,10,12,16(28),17,19,22,24,26-dodecaene-21,9'-fluorene]-15,29-dione?
The canonical SMILES for 5-phenylspiro[1,5-diazaoctacyclo[14.11.1.13,26.02,14.04,12.06,11.020,28.022,27]nonacosa-2(14),3,6,8,10,12,16(28),17,19,22,24,26-dodecaene-21,9'-fluorene]-15,29-dione is O=c1c2cccc3c2n2c4c(cccc4c(=O)c4c5c(cc1c42)c1ccccc1n5-c1ccccc1)C31c2ccccc2-c2ccccc21.
What is the InChIKey of 5-phenylspiro[1,5-diazaoctacyclo[14.11.1.13,26.02,14.04,12.06,11.020,28.022,27]nonacosa-2(14),3,6,8,10,12,16(28),17,19,22,24,26-dodecaene-21,9'-fluorene]-15,29-dione?
The InChIKey is GJNYPIGGPMBMPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H24N2O2/c48-43-29-17-10-21-35-39(29)47-40-30(18-11-22-36(40)45(35)33-19-7-4-14-26(33)27-15-5-8-20-34(27)45)44(49)38-41-31(24-32(43)42(38)47)28-16-6-9-23-37(28)46(41)25-12-2-1-3-13-25/h1-24H.
What are the key properties of 5-phenylspiro[1,5-diazaoctacyclo[14.11.1.13,26.02,14.04,12.06,11.020,28.022,27]nonacosa-2(14),3,6,8,10,12,16(28),17,19,22,24,26-dodecaene-21,9'-fluorene]-15,29-dione?
5-phenylspiro[1,5-diazaoctacyclo[14.11.1.13,26.02,14.04,12.06,11.020,28.022,27]nonacosa-2(14),3,6,8,10,12,16(28),17,19,22,24,26-dodecaene-21,9'-fluorene]-15,29-dione has a molecular weight of 624.70 g/mol, XLogP of 9.33, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenylspiro[1,5-diazaoctacyclo[14.11.1.13,26.02,14.04,12.06,11.020,28.022,27]nonacosa-2(14),3,6,8,10,12,16(28),17,19,22,24,26-dodecaene-21,9'-fluorene]-15,29-dione is sourced from PubChem (CID 169078152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).