26,26-dimethyl-25-[3-(4-phenylphenyl)quinoxalin-2-yl]-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene

C47H31N3 — CID 154692482

IUPAC26,26-dimethyl-25-[3-(4-phenylphenyl)quinoxalin-2-yl]-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene
SMILESCC1(C)c2cccc3c4ccccc4c4cccc5c4c4c(c1ccc4n5-c1nc4ccccc4nc1-c1ccc(-c4ccccc4)cc1)c23
InChIInChI=1S/C47H31N3/c1-47(2)35-18-10-16-33-31-14-6-7-15-32(31)34-17-11-21-39-42(34)44-40(27-26-36(47)43(44)41(33)35)50(39)46-45(48-37-19-8-9-20-38(37)49-46)30-24-22-29(23-25-30)28-12-4-3-5-13-28/h3-27H,1-2H3/b33-31-,34-32-
InChIKeyNYAXJNBXSNFGSZ-WANSBIPISA-N
MW637.79 g/mol
LogP12.16
Rot. Bonds3

About 26,26-dimethyl-25-[3-(4-phenylphenyl)quinoxalin-2-yl]-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene

26,26-dimethyl-25-[3-(4-phenylphenyl)quinoxalin-2-yl]-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene (PubChem CID 154692482) has the molecular formula C47H31N3 and a molecular weight of 637.79 g/mol. Its IUPAC name is 26,26-dimethyl-25-[3-(4-phenylphenyl)quinoxalin-2-yl]-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene.

Molecular Properties

Compound Name26,26-dimethyl-25-[3-(4-phenylphenyl)quinoxalin-2-yl]-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene
PubChem CID154692482
Molecular FormulaC47H31N3
Molecular Weight637.79 g/mol
Exact Mass637.25
IUPAC Name26,26-dimethyl-25-[3-(4-phenylphenyl)quinoxalin-2-yl]-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene
SMILESCC1(C)c2cccc3c4ccccc4c4cccc5c4c4c(c1ccc4n5-c1nc4ccccc4nc1-c1ccc(-c4ccccc4)cc1)c23
InChIInChI=1S/C47H31N3/c1-47(2)35-18-10-16-33-31-14-6-7-15-32(31)34-17-11-21-39-42(34)44-40(27-26-36(47)43(44)41(33)35)50(39)46-45(48-37-19-8-9-20-38(37)49-46)30-24-22-29(23-25-30)28-12-4-3-5-13-28/h3-27H,1-2H3/b33-31-,34-32-
InChIKeyNYAXJNBXSNFGSZ-WANSBIPISA-N
XLogP12.16
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.79
LogP ≤ 512.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 26,26-dimethyl-25-[3-(4-phenylphenyl)quinoxalin-2-yl]-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene with MolForge

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Related Compounds

26,26-dimethyl-25-[3-(3-phenylphenyl)quinoxalin-2-yl]-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;26,26-dimethyl-25-[3-(4-phenylphenyl)quinoxalin-2-yl]-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;26,26-dimethyl-25-(3-phenylquinoxalin-2-yl)-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene
CID 163885191
28,28-dimethyl-10-(3-phenylquinoxalin-2-yl)-5,15-dioxa-10-azanonacyclo[17.8.1.04,26.06,25.09,24.011,23.014,22.016,21.020,27]octacosa-1(27),2,4(26),6(25),7,9(24),11(23),12,14(22),16(21),17,19-dodecaene
CID 163653175
15-(3-dibenzofuran-1-ylquinoxalin-2-yl)-20,20-dimethyl-10-phenyl-10,15-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,25.019,27.021,26]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),21,23,25-dodecaene
CID 154692307
15-(3-phenylquinoxalin-2-yl)-10,20-dioxa-15-azaoctacyclo[14.11.0.02,14.03,11.04,9.05,25.019,27.021,26]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),21,23,25-dodecaene;20-(3-phenylquinoxalin-2-yl)-10,15-dioxa-20-azaoctacyclo[14.11.0.02,14.03,11.04,9.05,25.019,27.021,26]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),21,23,25-dodecaene;26-(3-phenylquinoxalin-2-yl)-25-oxa-26-azaheptacyclo[20.2.1.110,13.05,24.06,11.012,17.018,23]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaene
CID 165096046
12-(4-phenylphenyl)-20-[3-(4-phenylphenyl)quinoxalin-2-yl]-12,20-diazapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13(18),14,16-nonaene
CID 164807793
25-[3-(3,5-diphenylphenyl)phenyl]-26,26-dimethyl-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene
CID 163742292
10-(3-phenylquinoxalin-2-yl)-1,10-diazaoctacyclo[13.10.1.02,14.03,11.04,9.05,24.019,26.020,25]hexacosa-2(14),3(11),4,6,8,12,15,17,19(26),20,22,24-dodecaene
CID 163425953
7-[3-(4-phenylphenyl)quinoxalin-2-yl]benzo[c]carbazole
CID 163967651
9-naphthalen-1-yl-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
CID 129149761
13-[9,9-dimethyl-2-(4-phenylphenyl)indeno[1,2-b]pyrazin-3-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene
CID 162472812
8-(9,9-dimethylfluoren-1-yl)-7-(3-phenylquinoxalin-2-yl)benzo[c]carbazole
CID 142570363
22-(3-phenylquinoxalin-2-yl)-14,22-diazahexacyclo[12.6.1.16,9.02,7.08,13.017,21]docosa-1(20),2(7),3,5,8(13),9,11,15,17(21),18-decaene
CID 140947093

Frequently Asked Questions

What is the IUPAC name of 26,26-dimethyl-25-[3-(4-phenylphenyl)quinoxalin-2-yl]-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene?
The IUPAC name of 26,26-dimethyl-25-[3-(4-phenylphenyl)quinoxalin-2-yl]-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene (CID 154692482) is 26,26-dimethyl-25-[3-(4-phenylphenyl)quinoxalin-2-yl]-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene.
What is the SMILES notation for 26,26-dimethyl-25-[3-(4-phenylphenyl)quinoxalin-2-yl]-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene?
The canonical SMILES for 26,26-dimethyl-25-[3-(4-phenylphenyl)quinoxalin-2-yl]-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene is CC1(C)c2cccc3c4ccccc4c4cccc5c4c4c(c1ccc4n5-c1nc4ccccc4nc1-c1ccc(-c4ccccc4)cc1)c23.
What is the InChIKey of 26,26-dimethyl-25-[3-(4-phenylphenyl)quinoxalin-2-yl]-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene?
The InChIKey is NYAXJNBXSNFGSZ-WANSBIPISA-N. The full InChI is InChI=1S/C47H31N3/c1-47(2)35-18-10-16-33-31-14-6-7-15-32(31)34-17-11-21-39-42(34)44-40(27-26-36(47)43(44)41(33)35)50(39)46-45(48-37-19-8-9-20-38(37)49-46)30-24-22-29(23-25-30)28-12-4-3-5-13-28/h3-27H,1-2H3/b33-31-,34-32-.
What are the key properties of 26,26-dimethyl-25-[3-(4-phenylphenyl)quinoxalin-2-yl]-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene?
26,26-dimethyl-25-[3-(4-phenylphenyl)quinoxalin-2-yl]-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene has a molecular weight of 637.79 g/mol, XLogP of 12.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 26,26-dimethyl-25-[3-(4-phenylphenyl)quinoxalin-2-yl]-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene is sourced from PubChem (CID 154692482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).