3-(3-phenylquinoxalin-2-yl)-3,18,25-triazaoctacyclo[14.14.1.02,14.04,13.05,10.017,26.019,24.027,31]hentriaconta-1,4(13),5,7,9,11,14,16(31),17(26),20,22,24,27,29-tetradecaene

C42H25N5 — CID 163969871

IUPAC3-(3-phenylquinoxalin-2-yl)-3,18,25-triazaoctacyclo[14.14.1.02,14.04,13.05,10.017,26.019,24.027,31]hentriaconta-1,4(13),5,7,9,11,14,16(31),17(26),20,22,24,27,29-tetradecaene
SMILESC1=CC2=NC3=C(NC2C=C1)c1cc2c4ccc5ccccc5c4n(-c4nc5ccccc5nc4-c4ccccc4)c2c2cccc3c12
InChIInChI=1S/C42H25N5/c1-2-12-25(13-3-1)37-42(46-35-20-9-8-19-34(35)43-37)47-40-26-14-5-4-11-24(26)21-22-27(40)30-23-31-36-28(15-10-16-29(36)41(30)47)38-39(31)45-33-18-7-6-17-32(33)44-38/h1-23,33,45H
InChIKeySPBQRYJASBWXTN-UHFFFAOYSA-N
MW599.70 g/mol
LogP9.38
Rot. Bonds2

About 3-(3-phenylquinoxalin-2-yl)-3,18,25-triazaoctacyclo[14.14.1.02,14.04,13.05,10.017,26.019,24.027,31]hentriaconta-1,4(13),5,7,9,11,14,16(31),17(26),20,22,24,27,29-tetradecaene

3-(3-phenylquinoxalin-2-yl)-3,18,25-triazaoctacyclo[14.14.1.02,14.04,13.05,10.017,26.019,24.027,31]hentriaconta-1,4(13),5,7,9,11,14,16(31),17(26),20,22,24,27,29-tetradecaene (PubChem CID 163969871) has the molecular formula C42H25N5 and a molecular weight of 599.70 g/mol. Its IUPAC name is 3-(3-phenylquinoxalin-2-yl)-3,18,25-triazaoctacyclo[14.14.1.02,14.04,13.05,10.017,26.019,24.027,31]hentriaconta-1,4(13),5,7,9,11,14,16(31),17(26),20,22,24,27,29-tetradecaene.

Molecular Properties

Compound Name3-(3-phenylquinoxalin-2-yl)-3,18,25-triazaoctacyclo[14.14.1.02,14.04,13.05,10.017,26.019,24.027,31]hentriaconta-1,4(13),5,7,9,11,14,16(31),17(26),20,22,24,27,29-tetradecaene
PubChem CID163969871
Molecular FormulaC42H25N5
Molecular Weight599.70 g/mol
Exact Mass599.21
IUPAC Name3-(3-phenylquinoxalin-2-yl)-3,18,25-triazaoctacyclo[14.14.1.02,14.04,13.05,10.017,26.019,24.027,31]hentriaconta-1,4(13),5,7,9,11,14,16(31),17(26),20,22,24,27,29-tetradecaene
SMILESC1=CC2=NC3=C(NC2C=C1)c1cc2c4ccc5ccccc5c4n(-c4nc5ccccc5nc4-c4ccccc4)c2c2cccc3c12
InChIInChI=1S/C42H25N5/c1-2-12-25(13-3-1)37-42(46-35-20-9-8-19-34(35)43-37)47-40-26-14-5-4-11-24(26)21-22-27(40)30-23-31-36-28(15-10-16-29(36)41(30)47)38-39(31)45-33-18-7-6-17-32(33)44-38/h1-23,33,45H
InChIKeySPBQRYJASBWXTN-UHFFFAOYSA-N
XLogP9.38
TPSA55.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.70
LogP ≤ 59.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(3-phenylquinoxalin-2-yl)-3,18,25-triazaoctacyclo[14.14.1.02,14.04,13.05,10.017,26.019,24.027,31]hentriaconta-1,4(13),5,7,9,11,14,16(31),17(26),20,22,24,27,29-tetradecaene with MolForge

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Related Compounds

13-(3-phenylquinoxalin-2-yl)-13,18,25-triazaoctacyclo[14.14.1.02,14.03,12.04,9.017,26.019,24.027,31]hentriaconta-1(31),2(14),3(12),4,6,8,10,15,17(26),18,20,22,27,29-tetradecaene
CID 163559825
4-(3-phenylphenyl)-2-(13,18,25-triazaoctacyclo[14.14.1.02,14.03,12.06,11.017,26.019,24.027,31]hentriaconta-1(31),2(14),3(12),4,6,8,10,15,17(26),18,20,22,27,29-tetradecaen-13-yl)-1,2,3,9b-tetrahydro-[1]benzothiolo[3,2-d]pyrimidine
CID 163701609
9-phenyl-7-(3-phenyl-4,4a-dihydroquinoxalin-2-yl)benzo[c]carbazole
CID 121356812
7-[9-(3-phenylphenyl)carbazol-4-yl]-11-[3-(4-phenylphenyl)quinoxalin-2-yl]benzo[a]carbazole
CID 155114239
11-(3-phenyl-4,4a-dihydroquinoxalin-2-yl)-11,21-diazaoctacyclo[19.10.1.02,14.04,12.05,10.015,20.022,27.028,32]dotriaconta-1(31),2(14),3,5,7,9,12,15,17,19,22,24,26,28(32),29-pentadecaene
CID 126700529
12-(3-phenylquinoxalin-2-yl)-16-oxa-12-azahexacyclo[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 155020585
8-dibenzofuran-2-yl-7-(3-phenylquinoxalin-2-yl)benzo[c]carbazole
CID 142571164
8-dibenzofuran-3-yl-7-(3-phenylquinoxalin-2-yl)benzo[c]carbazole
CID 142570474
11-phenyl-8-[9-(3-phenylquinoxalin-2-yl)carbazol-3-yl]benzo[a]carbazole
CID 155114491
11-(3-naphthalen-2-ylquinoxalin-2-yl)-7-(9-phenylcarbazol-4-yl)benzo[a]carbazole
CID 155114316
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
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

Frequently Asked Questions

What is the IUPAC name of 3-(3-phenylquinoxalin-2-yl)-3,18,25-triazaoctacyclo[14.14.1.02,14.04,13.05,10.017,26.019,24.027,31]hentriaconta-1,4(13),5,7,9,11,14,16(31),17(26),20,22,24,27,29-tetradecaene?
The IUPAC name of 3-(3-phenylquinoxalin-2-yl)-3,18,25-triazaoctacyclo[14.14.1.02,14.04,13.05,10.017,26.019,24.027,31]hentriaconta-1,4(13),5,7,9,11,14,16(31),17(26),20,22,24,27,29-tetradecaene (CID 163969871) is 3-(3-phenylquinoxalin-2-yl)-3,18,25-triazaoctacyclo[14.14.1.02,14.04,13.05,10.017,26.019,24.027,31]hentriaconta-1,4(13),5,7,9,11,14,16(31),17(26),20,22,24,27,29-tetradecaene.
What is the SMILES notation for 3-(3-phenylquinoxalin-2-yl)-3,18,25-triazaoctacyclo[14.14.1.02,14.04,13.05,10.017,26.019,24.027,31]hentriaconta-1,4(13),5,7,9,11,14,16(31),17(26),20,22,24,27,29-tetradecaene?
The canonical SMILES for 3-(3-phenylquinoxalin-2-yl)-3,18,25-triazaoctacyclo[14.14.1.02,14.04,13.05,10.017,26.019,24.027,31]hentriaconta-1,4(13),5,7,9,11,14,16(31),17(26),20,22,24,27,29-tetradecaene is C1=CC2=NC3=C(NC2C=C1)c1cc2c4ccc5ccccc5c4n(-c4nc5ccccc5nc4-c4ccccc4)c2c2cccc3c12.
What is the InChIKey of 3-(3-phenylquinoxalin-2-yl)-3,18,25-triazaoctacyclo[14.14.1.02,14.04,13.05,10.017,26.019,24.027,31]hentriaconta-1,4(13),5,7,9,11,14,16(31),17(26),20,22,24,27,29-tetradecaene?
The InChIKey is SPBQRYJASBWXTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H25N5/c1-2-12-25(13-3-1)37-42(46-35-20-9-8-19-34(35)43-37)47-40-26-14-5-4-11-24(26)21-22-27(40)30-23-31-36-28(15-10-16-29(36)41(30)47)38-39(31)45-33-18-7-6-17-32(33)44-38/h1-23,33,45H.
What are the key properties of 3-(3-phenylquinoxalin-2-yl)-3,18,25-triazaoctacyclo[14.14.1.02,14.04,13.05,10.017,26.019,24.027,31]hentriaconta-1,4(13),5,7,9,11,14,16(31),17(26),20,22,24,27,29-tetradecaene?
3-(3-phenylquinoxalin-2-yl)-3,18,25-triazaoctacyclo[14.14.1.02,14.04,13.05,10.017,26.019,24.027,31]hentriaconta-1,4(13),5,7,9,11,14,16(31),17(26),20,22,24,27,29-tetradecaene has a molecular weight of 599.70 g/mol, XLogP of 9.38, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-phenylquinoxalin-2-yl)-3,18,25-triazaoctacyclo[14.14.1.02,14.04,13.05,10.017,26.019,24.027,31]hentriaconta-1,4(13),5,7,9,11,14,16(31),17(26),20,22,24,27,29-tetradecaene is sourced from PubChem (CID 163969871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).