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

C42H25N5 — CID 163559825

IUPAC13-(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
SMILESC1=CC2=NC3=C(NC2C=C1)c1cccc2c1c3cc1c2c2c3ccccc3ccc2n1-c1nc2ccccc2nc1-c1ccccc1
InChIInChI=1S/C42H25N5/c1-2-12-25(13-3-1)39-42(46-33-20-9-8-19-32(33)43-39)47-34-22-21-24-11-4-5-14-26(24)37(34)38-27-15-10-16-28-36(27)29(23-35(38)47)41-40(28)44-30-17-6-7-18-31(30)45-41/h1-23,30,44H
InChIKeyFQHBSAXKSASLNN-UHFFFAOYSA-N
MW599.70 g/mol
LogP9.38
Rot. Bonds2

About 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

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 (PubChem CID 163559825) has the molecular formula C42H25N5 and a molecular weight of 599.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name13-(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
PubChem CID163559825
Molecular FormulaC42H25N5
Molecular Weight599.70 g/mol
Exact Mass599.21
IUPAC Name13-(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
SMILESC1=CC2=NC3=C(NC2C=C1)c1cccc2c1c3cc1c2c2c3ccccc3ccc2n1-c1nc2ccccc2nc1-c1ccccc1
InChIInChI=1S/C42H25N5/c1-2-12-25(13-3-1)39-42(46-33-20-9-8-19-32(33)43-39)47-34-22-21-24-11-4-5-14-26(24)37(34)38-27-15-10-16-28-36(27)29(23-35(38)47)41-40(28)44-30-17-6-7-18-31(30)45-41/h1-23,30,44H
InChIKeyFQHBSAXKSASLNN-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 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 with MolForge

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Related Compounds

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
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
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
12-[3-[4-(3,5-diphenylphenyl)phenyl]quinoxalin-2-yl]-5-phenyl-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-naphthalen-1-yl-12-[3-[4-(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;9-phenyl-12-[3-[4-(3-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
CID 158692677
9-phenyl-7-(3-phenyl-4,4a-dihydroquinoxalin-2-yl)benzo[c]carbazole
CID 121356812
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-dibenzothiophen-2-yl-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 129149755
7-[3-(4-phenylphenyl)quinoxalin-2-yl]benzo[c]carbazole
CID 163967651
12-(3-phenylquinoxalin-2-yl)-1,12-diazaoctacyclo[15.13.2.02,11.04,9.013,32.020,31.021,30.022,27]dotriaconta-2,4,6,8,10,13,15,17(32),18,20(31),21(30),22,24,26,28-pentadecaene
CID 170381299
5,9-diphenyl-7-[4-(3-phenyl-1,8a-dihydroquinoxalin-2-yl)phenyl]benzo[c]carbazole
CID 90215744
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1=CC2=NC3=C(NC2C=C1)c1cccc2c1c3cc1c2c2c3ccccc3ccc2n1-c1nc2ccccc2nc1-c1ccccc1.
What is the InChIKey of 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?
The InChIKey is FQHBSAXKSASLNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H25N5/c1-2-12-25(13-3-1)39-42(46-33-20-9-8-19-32(33)43-39)47-34-22-21-24-11-4-5-14-26(24)37(34)38-27-15-10-16-28-36(27)29(23-35(38)47)41-40(28)44-30-17-6-7-18-31(30)45-41/h1-23,30,44H.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 163559825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).