4-(9,9-dimethylfluoren-2-yl)-12-(3-phenylbenzo[h]quinoxalin-2-yl)-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

C53H35N3 — CID 163557434

IUPAC4-(9,9-dimethylfluoren-2-yl)-12-(3-phenylbenzo[h]quinoxalin-2-yl)-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
SMILESCC1(C)c2ccccc2-c2ccc(-c3cc4c5ccc6ccccc6c5n(-c5nc6c(ccc7ccccc76)nc5-c5ccccc5)c4c4ccccc34)cc21
InChIInChI=1S/C53H35N3/c1-53(2)45-23-13-12-21-39(45)40-27-25-35(30-46(40)53)43-31-44-42-28-24-33-15-7-9-19-37(33)50(42)56(51(44)41-22-11-10-20-38(41)43)52-48(34-16-4-3-5-17-34)54-47-29-26-32-14-6-8-18-36(32)49(47)55-52/h3-31H,1-2H3
InChIKeyFOIGTAASYJWGLJ-UHFFFAOYSA-N
MW713.88 g/mol
LogP13.83
Rot. Bonds3

About 4-(9,9-dimethylfluoren-2-yl)-12-(3-phenylbenzo[h]quinoxalin-2-yl)-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

4-(9,9-dimethylfluoren-2-yl)-12-(3-phenylbenzo[h]quinoxalin-2-yl)-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (PubChem CID 163557434) has the molecular formula C53H35N3 and a molecular weight of 713.88 g/mol. Its IUPAC name is 4-(9,9-dimethylfluoren-2-yl)-12-(3-phenylbenzo[h]quinoxalin-2-yl)-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

Molecular Properties

Compound Name4-(9,9-dimethylfluoren-2-yl)-12-(3-phenylbenzo[h]quinoxalin-2-yl)-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
PubChem CID163557434
Molecular FormulaC53H35N3
Molecular Weight713.88 g/mol
Exact Mass713.28
IUPAC Name4-(9,9-dimethylfluoren-2-yl)-12-(3-phenylbenzo[h]quinoxalin-2-yl)-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
SMILESCC1(C)c2ccccc2-c2ccc(-c3cc4c5ccc6ccccc6c5n(-c5nc6c(ccc7ccccc76)nc5-c5ccccc5)c4c4ccccc34)cc21
InChIInChI=1S/C53H35N3/c1-53(2)45-23-13-12-21-39(45)40-27-25-35(30-46(40)53)43-31-44-42-28-24-33-15-7-9-19-37(33)50(42)56(51(44)41-22-11-10-20-38(41)43)52-48(34-16-4-3-5-17-34)54-47-29-26-32-14-6-8-18-36(32)49(47)55-52/h3-31H,1-2H3
InChIKeyFOIGTAASYJWGLJ-UHFFFAOYSA-N
XLogP13.83
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.88
LogP ≤ 513.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(9,9-dimethylfluoren-2-yl)-12-(3-phenylbenzo[h]quinoxalin-2-yl)-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene with MolForge

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Related Compounds

10-(9,9-dimethylfluoren-2-yl)-12-[4-(4-phenylphenyl)quinazolin-2-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
CID 134552638
2-[9-(9,9-dimethylfluoren-3-yl)-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl]-3-phenyl-[1]benzofuro[2,3-b]pyrazine
CID 147981844
3-(7,7-dimethylbenzo[c]fluoren-3-yl)-2-phenylbenzo[f]quinoxaline
CID 155465499
16-[2,3-bis(9,9-dimethylfluoren-2-yl)quinoxalin-6-yl]-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
CID 154952278
19-(9,9-dimethylfluoren-2-yl)-9-(4,6-diphenyl-1,3,5-triazin-2-yl)-19-azaheptacyclo[16.11.0.02,11.03,8.012,17.020,29.021,26]nonacosa-1(18),2(11),3,5,7,9,12,14,16,20(29),21,23,25,27-tetradecaene
CID 140913857
2-(16,16-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaenyl)-3-phenylbenzo[f]quinoxaline
CID 164721653
4,6-bis(9,9-dimethylfluoren-2-yl)-2-(4-phenanthridin-6-ylphenyl)benzo[h]quinoline
CID 70836389
11-(9,9-dimethylfluoren-2-yl)-5-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]benzo[a]carbazole
CID 118637348
2-(11,11-dimethylbenzo[b]fluoren-8-yl)-3-phenylbenzo[f]quinoxaline;3-(11,11-diphenylbenzo[b]fluoren-8-yl)-2-phenylbenzo[f]quinoxaline;2-(11,11-diphenylbenzo[b]fluoren-8-yl)-3-phenylquinoxaline
CID 161218140
3-(9,9-dimethylfluoren-2-yl)-6,12-dinaphthalen-2-ylchrysene
CID 58511730
6,12-bis(9,9-dimethylfluoren-2-yl)-2-naphthalen-1-ylchrysene
CID 58511709
9,9-dimethyl-15-(3-phenylquinoxalin-2-yl)-15-azahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16,18,20,23-undecaene
CID 129193081

Frequently Asked Questions

What is the IUPAC name of 4-(9,9-dimethylfluoren-2-yl)-12-(3-phenylbenzo[h]quinoxalin-2-yl)-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The IUPAC name of 4-(9,9-dimethylfluoren-2-yl)-12-(3-phenylbenzo[h]quinoxalin-2-yl)-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (CID 163557434) is 4-(9,9-dimethylfluoren-2-yl)-12-(3-phenylbenzo[h]quinoxalin-2-yl)-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.
What is the SMILES notation for 4-(9,9-dimethylfluoren-2-yl)-12-(3-phenylbenzo[h]quinoxalin-2-yl)-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The canonical SMILES for 4-(9,9-dimethylfluoren-2-yl)-12-(3-phenylbenzo[h]quinoxalin-2-yl)-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is CC1(C)c2ccccc2-c2ccc(-c3cc4c5ccc6ccccc6c5n(-c5nc6c(ccc7ccccc76)nc5-c5ccccc5)c4c4ccccc34)cc21.
What is the InChIKey of 4-(9,9-dimethylfluoren-2-yl)-12-(3-phenylbenzo[h]quinoxalin-2-yl)-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The InChIKey is FOIGTAASYJWGLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H35N3/c1-53(2)45-23-13-12-21-39(45)40-27-25-35(30-46(40)53)43-31-44-42-28-24-33-15-7-9-19-37(33)50(42)56(51(44)41-22-11-10-20-38(41)43)52-48(34-16-4-3-5-17-34)54-47-29-26-32-14-6-8-18-36(32)49(47)55-52/h3-31H,1-2H3.
What are the key properties of 4-(9,9-dimethylfluoren-2-yl)-12-(3-phenylbenzo[h]quinoxalin-2-yl)-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
4-(9,9-dimethylfluoren-2-yl)-12-(3-phenylbenzo[h]quinoxalin-2-yl)-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene has a molecular weight of 713.88 g/mol, XLogP of 13.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9,9-dimethylfluoren-2-yl)-12-(3-phenylbenzo[h]quinoxalin-2-yl)-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is sourced from PubChem (CID 163557434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).