28-(3-naphthalen-2-ylquinoxalin-2-yl)spiro[28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene-3,1'-cyclohexane]

C50H35N3 — CID 154962978

IUPAC28-(3-naphthalen-2-ylquinoxalin-2-yl)spiro[28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene-3,1'-cyclohexane]
SMILESc1ccc2c(c1)-c1c(c3c(c4ccccc14)c1ccc4ccccc4c1n3-c1nc3ccccc3nc1-c1ccc3ccccc3c1)C21CCCCC1
InChIInChI=1S/C50H35N3/c1-12-28-50(29-13-1)40-21-9-8-20-38(40)43-36-18-6-7-19-37(36)44-39-27-26-32-15-4-5-17-35(32)47(39)53(48(44)45(43)50)49-46(51-41-22-10-11-23-42(41)52-49)34-25-24-31-14-2-3-16-33(31)30-34/h2-11,14-27,30H,1,12-13,28-29H2
InChIKeyUIAXDANSYOJWAU-UHFFFAOYSA-N
MW677.85 g/mol
LogP13.08
Rot. Bonds2

About 28-(3-naphthalen-2-ylquinoxalin-2-yl)spiro[28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene-3,1'-cyclohexane]

28-(3-naphthalen-2-ylquinoxalin-2-yl)spiro[28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene-3,1'-cyclohexane] (PubChem CID 154962978) has the molecular formula C50H35N3 and a molecular weight of 677.85 g/mol. Its IUPAC name is 28-(3-naphthalen-2-ylquinoxalin-2-yl)spiro[28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene-3,1'-cyclohexane].

Molecular Properties

Compound Name28-(3-naphthalen-2-ylquinoxalin-2-yl)spiro[28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene-3,1'-cyclohexane]
PubChem CID154962978
Molecular FormulaC50H35N3
Molecular Weight677.85 g/mol
Exact Mass677.28
IUPAC Name28-(3-naphthalen-2-ylquinoxalin-2-yl)spiro[28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene-3,1'-cyclohexane]
SMILESc1ccc2c(c1)-c1c(c3c(c4ccccc14)c1ccc4ccccc4c1n3-c1nc3ccccc3nc1-c1ccc3ccccc3c1)C21CCCCC1
InChIInChI=1S/C50H35N3/c1-12-28-50(29-13-1)40-21-9-8-20-38(40)43-36-18-6-7-19-37(36)44-39-27-26-32-15-4-5-17-35(32)47(39)53(48(44)45(43)50)49-46(51-41-22-10-11-23-42(41)52-49)34-25-24-31-14-2-3-16-33(31)30-34/h2-11,14-27,30H,1,12-13,28-29H2
InChIKeyUIAXDANSYOJWAU-UHFFFAOYSA-N
XLogP13.08
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.85
LogP ≤ 513.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 28-(3-naphthalen-2-ylquinoxalin-2-yl)spiro[28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene-3,1'-cyclohexane] with MolForge

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Related Compounds

18-(4,6-diphenylpyrimidin-2-yl)spiro[18-azaheptacyclo[15.11.0.02,10.04,9.011,16.019,28.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,19(28),20,22,24,26-tridecaene-3,1'-cyclohexane]
CID 154962922
11-(3-naphthalen-2-ylquinoxalin-2-yl)-7-(9-phenylcarbazol-4-yl)benzo[a]carbazole
CID 155114316
14-(3-naphthalen-2-ylquinoxalin-2-yl)-14,19-diazaoctacyclo[17.10.1.02,18.03,15.04,13.07,12.020,25.026,30]triaconta-1(29),2(18),3(15),4(13),5,7,9,11,16,20,22,24,26(30),27-tetradecaene
CID 148811701
4-(4-phenylphenyl)-2-spiro[18-azaheptacyclo[15.11.0.02,10.04,9.011,16.019,28.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,19(28),20,22,24,26-tridecaene-3,1'-cyclohexane]-18-yl-[1]benzofuro[3,2-d]pyrimidine
CID 154963034
28-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene-3,1'-cyclohexane]
CID 154962842
24-(3-phenanthren-2-ylquinoxalin-2-yl)spiro[24-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene-9,2'-adamantane]
CID 164819432
26-(3-naphthalen-2-ylquinoxalin-2-yl)-14,26-diazaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene
CID 134221449
21,21-dimethyl-13-(4-naphthalen-2-ylquinazolin-2-yl)-13-azaheptacyclo[14.11.1.02,14.03,12.06,11.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaene
CID 134510099
9-naphthalen-2-yl-12-[3-[3-(4-phenylphenyl)phenyl]quinoxalin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;7-phenyl-12-[3-(3-phenylphenyl)quinoxalin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene;9-phenyl-12-[3-(4-phenylphenyl)quinoxalin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;9-phenyl-12-(3-phenylquinoxalin-2-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 161319849
8-naphthalen-2-yl-5-spiro[cyclopentane-1,9'-fluorene]-2'-ylbenzo[c]phenanthrene
CID 59282253
6-[3-(3-naphthalen-2-ylphenyl)quinoxalin-2-yl]spiro[6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaene-18,9'-fluorene]
CID 170668247
11-[3-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)quinoxalin-2-yl]benzo[a]carbazole
CID 167289437

Frequently Asked Questions

What is the IUPAC name of 28-(3-naphthalen-2-ylquinoxalin-2-yl)spiro[28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene-3,1'-cyclohexane]?
The IUPAC name of 28-(3-naphthalen-2-ylquinoxalin-2-yl)spiro[28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene-3,1'-cyclohexane] (CID 154962978) is 28-(3-naphthalen-2-ylquinoxalin-2-yl)spiro[28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene-3,1'-cyclohexane].
What is the SMILES notation for 28-(3-naphthalen-2-ylquinoxalin-2-yl)spiro[28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene-3,1'-cyclohexane]?
The canonical SMILES for 28-(3-naphthalen-2-ylquinoxalin-2-yl)spiro[28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene-3,1'-cyclohexane] is c1ccc2c(c1)-c1c(c3c(c4ccccc14)c1ccc4ccccc4c1n3-c1nc3ccccc3nc1-c1ccc3ccccc3c1)C21CCCCC1.
What is the InChIKey of 28-(3-naphthalen-2-ylquinoxalin-2-yl)spiro[28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene-3,1'-cyclohexane]?
The InChIKey is UIAXDANSYOJWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H35N3/c1-12-28-50(29-13-1)40-21-9-8-20-38(40)43-36-18-6-7-19-37(36)44-39-27-26-32-15-4-5-17-35(32)47(39)53(48(44)45(43)50)49-46(51-41-22-10-11-23-42(41)52-49)34-25-24-31-14-2-3-16-33(31)30-34/h2-11,14-27,30H,1,12-13,28-29H2.
What are the key properties of 28-(3-naphthalen-2-ylquinoxalin-2-yl)spiro[28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene-3,1'-cyclohexane]?
28-(3-naphthalen-2-ylquinoxalin-2-yl)spiro[28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene-3,1'-cyclohexane] has a molecular weight of 677.85 g/mol, XLogP of 13.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 28-(3-naphthalen-2-ylquinoxalin-2-yl)spiro[28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene-3,1'-cyclohexane] is sourced from PubChem (CID 154962978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).