12,12,13,13-tetramethyl-17-(3-phenylquinoxalin-2-yl)-17-azahexacyclo[12.11.0.02,11.04,9.016,24.018,23]pentacosa-1(14),2,4,6,8,10,15,18,20,22,24-undecaene

C42H33N3 — CID 163479723

IUPAC12,12,13,13-tetramethyl-17-(3-phenylquinoxalin-2-yl)-17-azahexacyclo[12.11.0.02,11.04,9.016,24.018,23]pentacosa-1(14),2,4,6,8,10,15,18,20,22,24-undecaene
SMILESCC1(C)c2cc3ccccc3cc2-c2cc3c4ccccc4n(-c4nc5ccccc5nc4-c4ccccc4)c3cc2C1(C)C
InChIInChI=1S/C42H33N3/c1-41(2)33-23-28-17-9-8-16-27(28)22-30(33)31-24-32-29-18-10-13-21-37(29)45(38(32)25-34(31)42(41,3)4)40-39(26-14-6-5-7-15-26)43-35-19-11-12-20-36(35)44-40/h5-25H,1-4H3
InChIKeyJFNSCHOWIYWYEQ-UHFFFAOYSA-N
MW579.75 g/mol
LogP10.78
Rot. Bonds2

About 12,12,13,13-tetramethyl-17-(3-phenylquinoxalin-2-yl)-17-azahexacyclo[12.11.0.02,11.04,9.016,24.018,23]pentacosa-1(14),2,4,6,8,10,15,18,20,22,24-undecaene

12,12,13,13-tetramethyl-17-(3-phenylquinoxalin-2-yl)-17-azahexacyclo[12.11.0.02,11.04,9.016,24.018,23]pentacosa-1(14),2,4,6,8,10,15,18,20,22,24-undecaene (PubChem CID 163479723) has the molecular formula C42H33N3 and a molecular weight of 579.75 g/mol. Its IUPAC name is 12,12,13,13-tetramethyl-17-(3-phenylquinoxalin-2-yl)-17-azahexacyclo[12.11.0.02,11.04,9.016,24.018,23]pentacosa-1(14),2,4,6,8,10,15,18,20,22,24-undecaene.

Molecular Properties

Compound Name12,12,13,13-tetramethyl-17-(3-phenylquinoxalin-2-yl)-17-azahexacyclo[12.11.0.02,11.04,9.016,24.018,23]pentacosa-1(14),2,4,6,8,10,15,18,20,22,24-undecaene
PubChem CID163479723
Molecular FormulaC42H33N3
Molecular Weight579.75 g/mol
Exact Mass579.27
IUPAC Name12,12,13,13-tetramethyl-17-(3-phenylquinoxalin-2-yl)-17-azahexacyclo[12.11.0.02,11.04,9.016,24.018,23]pentacosa-1(14),2,4,6,8,10,15,18,20,22,24-undecaene
SMILESCC1(C)c2cc3ccccc3cc2-c2cc3c4ccccc4n(-c4nc5ccccc5nc4-c4ccccc4)c3cc2C1(C)C
InChIInChI=1S/C42H33N3/c1-41(2)33-23-28-17-9-8-16-27(28)22-30(33)31-24-32-29-18-10-13-21-37(29)45(38(32)25-34(31)42(41,3)4)40-39(26-14-6-5-7-15-26)43-35-19-11-12-20-36(35)44-40/h5-25H,1-4H3
InChIKeyJFNSCHOWIYWYEQ-UHFFFAOYSA-N
XLogP10.78
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.75
LogP ≤ 510.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 12,12,13,13-tetramethyl-17-(3-phenylquinoxalin-2-yl)-17-azahexacyclo[12.11.0.02,11.04,9.016,24.018,23]pentacosa-1(14),2,4,6,8,10,15,18,20,22,24-undecaene with MolForge

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Related Compounds

5-(3-phenylquinoxalin-2-yl)spiro[indeno[2,1-b]carbazole-7,9'-xanthene]
CID 130288387
12-(9,9-dimethylfluoren-2-yl)-16-(3-phenylquinoxalin-2-yl)-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene
CID 139322555
2-phenyl-6-(9-phenylcarbazol-3-yl)-9-(3-phenylquinoxalin-2-yl)carbazole;3-phenyl-6-(9-phenylcarbazol-3-yl)-9-(3-phenylquinoxalin-2-yl)carbazole
CID 157299308
2-(9-phenylcarbazol-3-yl)-5-[3-(3-phenylphenyl)quinoxalin-2-yl]benzo[b]carbazole
CID 155114403
12,12,13,13-tetramethyl-17-(4-phenylquinazolin-2-yl)-17-azahexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(14),2(11),3,5,7,9,15,18,20,22,24-undecaene
CID 163755346
2-benzo[c]carbazol-7-yl-5-[3-(4-phenylphenyl)quinoxalin-2-yl]benzo[b]carbazole
CID 146375178
11-(3-phenylquinoxalin-2-yl)-11,17-diazaheptacyclo[19.7.1.02,14.04,12.05,10.015,20.025,29]nonacosa-1(28),2(14),3,5,7,9,12,15(20),16,18,21,23,25(29),26-tetradecaene
CID 155771561
5-[3,7-diphenyl-6-(4-phenylphenyl)quinoxalin-2-yl]-2-phenylbenzo[b]carbazole
CID 146540047
5-(3-phenanthren-2-ylquinoxalin-2-yl)-2-phenylbenzo[b]carbazole
CID 146539824
3-[9-(3-phenylquinoxalin-2-yl)carbazol-3-yl]-9-pyridin-2-ylcarbazole
CID 135194976
11-phenyl-8-[9-(3-phenylquinoxalin-2-yl)carbazol-3-yl]benzo[a]carbazole
CID 155114491
7-[3-(4-phenylphenyl)quinoxalin-2-yl]benzo[c]carbazole
CID 163967651

Frequently Asked Questions

What is the IUPAC name of 12,12,13,13-tetramethyl-17-(3-phenylquinoxalin-2-yl)-17-azahexacyclo[12.11.0.02,11.04,9.016,24.018,23]pentacosa-1(14),2,4,6,8,10,15,18,20,22,24-undecaene?
The IUPAC name of 12,12,13,13-tetramethyl-17-(3-phenylquinoxalin-2-yl)-17-azahexacyclo[12.11.0.02,11.04,9.016,24.018,23]pentacosa-1(14),2,4,6,8,10,15,18,20,22,24-undecaene (CID 163479723) is 12,12,13,13-tetramethyl-17-(3-phenylquinoxalin-2-yl)-17-azahexacyclo[12.11.0.02,11.04,9.016,24.018,23]pentacosa-1(14),2,4,6,8,10,15,18,20,22,24-undecaene.
What is the SMILES notation for 12,12,13,13-tetramethyl-17-(3-phenylquinoxalin-2-yl)-17-azahexacyclo[12.11.0.02,11.04,9.016,24.018,23]pentacosa-1(14),2,4,6,8,10,15,18,20,22,24-undecaene?
The canonical SMILES for 12,12,13,13-tetramethyl-17-(3-phenylquinoxalin-2-yl)-17-azahexacyclo[12.11.0.02,11.04,9.016,24.018,23]pentacosa-1(14),2,4,6,8,10,15,18,20,22,24-undecaene is CC1(C)c2cc3ccccc3cc2-c2cc3c4ccccc4n(-c4nc5ccccc5nc4-c4ccccc4)c3cc2C1(C)C.
What is the InChIKey of 12,12,13,13-tetramethyl-17-(3-phenylquinoxalin-2-yl)-17-azahexacyclo[12.11.0.02,11.04,9.016,24.018,23]pentacosa-1(14),2,4,6,8,10,15,18,20,22,24-undecaene?
The InChIKey is JFNSCHOWIYWYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H33N3/c1-41(2)33-23-28-17-9-8-16-27(28)22-30(33)31-24-32-29-18-10-13-21-37(29)45(38(32)25-34(31)42(41,3)4)40-39(26-14-6-5-7-15-26)43-35-19-11-12-20-36(35)44-40/h5-25H,1-4H3.
What are the key properties of 12,12,13,13-tetramethyl-17-(3-phenylquinoxalin-2-yl)-17-azahexacyclo[12.11.0.02,11.04,9.016,24.018,23]pentacosa-1(14),2,4,6,8,10,15,18,20,22,24-undecaene?
12,12,13,13-tetramethyl-17-(3-phenylquinoxalin-2-yl)-17-azahexacyclo[12.11.0.02,11.04,9.016,24.018,23]pentacosa-1(14),2,4,6,8,10,15,18,20,22,24-undecaene has a molecular weight of 579.75 g/mol, XLogP of 10.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12,12,13,13-tetramethyl-17-(3-phenylquinoxalin-2-yl)-17-azahexacyclo[12.11.0.02,11.04,9.016,24.018,23]pentacosa-1(14),2,4,6,8,10,15,18,20,22,24-undecaene is sourced from PubChem (CID 163479723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).