26-[3-(11,11-dimethylbenzo[b]fluoren-2-yl)-1,2,3,4-tetrahydroquinoxalin-2-yl]-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8(13),9,11,15,17,19,21(25),22-dodecaene

C51H36N4 — CID 129199807

IUPAC26-[3-(11,11-dimethylbenzo[b]fluoren-2-yl)-1,2,3,4-tetrahydroquinoxalin-2-yl]-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8(13),9,11,15,17,19,21(25),22-dodecaene
SMILESCC1(C)c2cc(C3Nc4ccccc4NC3n3c4cccc5c6cccc7c8ccccc8n(c8cccc3c8c54)c67)ccc2-c2cc3ccccc3cc21
InChIInChI=1S/C51H36N4/c1-51(2)38-28-31(24-25-32(38)37-26-29-12-3-4-13-30(29)27-39(37)51)48-50(53-41-19-7-6-18-40(41)52-48)55-43-21-10-15-34-36-17-9-16-35-33-14-5-8-20-42(33)54(49(35)36)44-22-11-23-45(55)47(44)46(34)43/h3-28,48,50,52-53H,1-2H3
InChIKeySJZGCLOUBJLPRH-UHFFFAOYSA-N
MW704.88 g/mol
LogP13.18
Rot. Bonds2

About 26-[3-(11,11-dimethylbenzo[b]fluoren-2-yl)-1,2,3,4-tetrahydroquinoxalin-2-yl]-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8(13),9,11,15,17,19,21(25),22-dodecaene

26-[3-(11,11-dimethylbenzo[b]fluoren-2-yl)-1,2,3,4-tetrahydroquinoxalin-2-yl]-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8(13),9,11,15,17,19,21(25),22-dodecaene (PubChem CID 129199807) has the molecular formula C51H36N4 and a molecular weight of 704.88 g/mol. Its IUPAC name is 26-[3-(11,11-dimethylbenzo[b]fluoren-2-yl)-1,2,3,4-tetrahydroquinoxalin-2-yl]-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8(13),9,11,15,17,19,21(25),22-dodecaene.

Molecular Properties

Compound Name26-[3-(11,11-dimethylbenzo[b]fluoren-2-yl)-1,2,3,4-tetrahydroquinoxalin-2-yl]-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8(13),9,11,15,17,19,21(25),22-dodecaene
PubChem CID129199807
Molecular FormulaC51H36N4
Molecular Weight704.88 g/mol
Exact Mass704.29
IUPAC Name26-[3-(11,11-dimethylbenzo[b]fluoren-2-yl)-1,2,3,4-tetrahydroquinoxalin-2-yl]-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8(13),9,11,15,17,19,21(25),22-dodecaene
SMILESCC1(C)c2cc(C3Nc4ccccc4NC3n3c4cccc5c6cccc7c8ccccc8n(c8cccc3c8c54)c67)ccc2-c2cc3ccccc3cc21
InChIInChI=1S/C51H36N4/c1-51(2)38-28-31(24-25-32(38)37-26-29-12-3-4-13-30(29)27-39(37)51)48-50(53-41-19-7-6-18-40(41)52-48)55-43-21-10-15-34-36-17-9-16-35-33-14-5-8-20-42(33)54(49(35)36)44-22-11-23-45(55)47(44)46(34)43/h3-28,48,50,52-53H,1-2H3
InChIKeySJZGCLOUBJLPRH-UHFFFAOYSA-N
XLogP13.18
TPSA33.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.88
LogP ≤ 513.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_C(2)', 'substructure': 'N/A'}

Analyze 26-[3-(11,11-dimethylbenzo[b]fluoren-2-yl)-1,2,3,4-tetrahydroquinoxalin-2-yl]-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8(13),9,11,15,17,19,21(25),22-dodecaene with MolForge

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Related Compounds

26-[3-(9,9-dimethylfluoren-2-yl)-1,2,3,4-tetrahydroquinoxalin-2-yl]-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8(13),9,11,15,17,19,21(25),22-dodecaene
CID 129199806
3-(9,9-dimethylfluoren-2-yl)-12-azahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(22),2,4,6,8,10,13,15,17,19(23),20-undecaene
CID 146370145
9-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)-14-(9,9-dimethylfluoren-2-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 122469773
26-[3-(5-phenyl-1,2-dihydropyridin-2-yl)-1,2,3,4-tetrahydroquinoxalin-2-yl]-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8(13),9,11,15,17,19,21(25),22-dodecaene
CID 129200154
N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8,10,12(22),13,15,17(23),18,20-undecaen-5-amine
CID 164839349
26-naphthalen-2-yl-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene
CID 170658672
1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaene;ethane
CID 167576917
11,11,23,23-tetramethyl-1-azanonacyclo[17.13.1.02,14.04,12.05,10.015,33.020,32.022,30.024,29]tritriaconta-2,4(12),5,7,9,13,15(33),16,18,20,22(30),24,26,28,31-pentadecaene
CID 146376476
11,11,33-trimethyl-21,33-diazanonacyclo[19.10.1.113,16.02,14.04,12.05,10.015,20.022,27.028,32]tritriaconta-1(31),2,4(12),5,7,9,13,15,17,19,22,24,26,28(32),29-pentadecaene
CID 157173756
16-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-6-yl)-12-azahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(23),2,4,6,8,10,13(18),14,16,19,21-undecaene
CID 155312222
4-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 122537506
5-(9,9-dimethylfluoren-3-yl)-21-phenyl-1,18,25-triazaheptacyclo[14.10.1.02,7.08,27.09,14.017,26.019,24]heptacosa-2(7),3,5,8(27),9,11,13,15,19(24),20,22-undecaene
CID 144954095

Frequently Asked Questions

What is the IUPAC name of 26-[3-(11,11-dimethylbenzo[b]fluoren-2-yl)-1,2,3,4-tetrahydroquinoxalin-2-yl]-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8(13),9,11,15,17,19,21(25),22-dodecaene?
The IUPAC name of 26-[3-(11,11-dimethylbenzo[b]fluoren-2-yl)-1,2,3,4-tetrahydroquinoxalin-2-yl]-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8(13),9,11,15,17,19,21(25),22-dodecaene (CID 129199807) is 26-[3-(11,11-dimethylbenzo[b]fluoren-2-yl)-1,2,3,4-tetrahydroquinoxalin-2-yl]-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8(13),9,11,15,17,19,21(25),22-dodecaene.
What is the SMILES notation for 26-[3-(11,11-dimethylbenzo[b]fluoren-2-yl)-1,2,3,4-tetrahydroquinoxalin-2-yl]-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8(13),9,11,15,17,19,21(25),22-dodecaene?
The canonical SMILES for 26-[3-(11,11-dimethylbenzo[b]fluoren-2-yl)-1,2,3,4-tetrahydroquinoxalin-2-yl]-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8(13),9,11,15,17,19,21(25),22-dodecaene is CC1(C)c2cc(C3Nc4ccccc4NC3n3c4cccc5c6cccc7c8ccccc8n(c8cccc3c8c54)c67)ccc2-c2cc3ccccc3cc21.
What is the InChIKey of 26-[3-(11,11-dimethylbenzo[b]fluoren-2-yl)-1,2,3,4-tetrahydroquinoxalin-2-yl]-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8(13),9,11,15,17,19,21(25),22-dodecaene?
The InChIKey is SJZGCLOUBJLPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H36N4/c1-51(2)38-28-31(24-25-32(38)37-26-29-12-3-4-13-30(29)27-39(37)51)48-50(53-41-19-7-6-18-40(41)52-48)55-43-21-10-15-34-36-17-9-16-35-33-14-5-8-20-42(33)54(49(35)36)44-22-11-23-45(55)47(44)46(34)43/h3-28,48,50,52-53H,1-2H3.
What are the key properties of 26-[3-(11,11-dimethylbenzo[b]fluoren-2-yl)-1,2,3,4-tetrahydroquinoxalin-2-yl]-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8(13),9,11,15,17,19,21(25),22-dodecaene?
26-[3-(11,11-dimethylbenzo[b]fluoren-2-yl)-1,2,3,4-tetrahydroquinoxalin-2-yl]-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8(13),9,11,15,17,19,21(25),22-dodecaene has a molecular weight of 704.88 g/mol, XLogP of 13.18, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 26-[3-(11,11-dimethylbenzo[b]fluoren-2-yl)-1,2,3,4-tetrahydroquinoxalin-2-yl]-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8(13),9,11,15,17,19,21(25),22-dodecaene is sourced from PubChem (CID 129199807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).