25-(2,3,4,5,6-pentadeuteriophenyl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene

C30H19N — CID 153432794

IUPAC25-(2,3,4,5,6-pentadeuteriophenyl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene
SMILES[2H]c1c([2H])c([2H])c(-n2c3cc4ccccc4cc3c3c4ccccc4c4ccccc4c32)c([2H])c1[2H]
InChIInChI=1S/C30H19N/c1-2-12-22(13-3-1)31-28-19-21-11-5-4-10-20(21)18-27(28)29-25-16-8-6-14-23(25)24-15-7-9-17-26(24)30(29)31/h1-19H/i1D,2D,3D,12D,13D
InChIKeyNADGBAAFGPFNKL-AYAICNHJSA-N
MW398.52 g/mol
LogP8.24
Rot. Bonds1

About 25-(2,3,4,5,6-pentadeuteriophenyl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene

25-(2,3,4,5,6-pentadeuteriophenyl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene (PubChem CID 153432794) has the molecular formula C30H19N and a molecular weight of 398.52 g/mol. Its IUPAC name is 25-(2,3,4,5,6-pentadeuteriophenyl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene.

Molecular Properties

Compound Name25-(2,3,4,5,6-pentadeuteriophenyl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene
PubChem CID153432794
Molecular FormulaC30H19N
Molecular Weight398.52 g/mol
Exact Mass398.18
IUPAC Name25-(2,3,4,5,6-pentadeuteriophenyl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene
SMILES[2H]c1c([2H])c([2H])c(-n2c3cc4ccccc4cc3c3c4ccccc4c4ccccc4c32)c([2H])c1[2H]
InChIInChI=1S/C30H19N/c1-2-12-22(13-3-1)31-28-19-21-11-5-4-10-20(21)18-27(28)29-25-16-8-6-14-23(25)24-15-7-9-17-26(24)30(29)31/h1-19H/i1D,2D,3D,12D,13D
InChIKeyNADGBAAFGPFNKL-AYAICNHJSA-N
XLogP8.24
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.52
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 25-(2,3,4,5,6-pentadeuteriophenyl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene with MolForge

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Related Compounds

25-(4,6-diphenyl-1,3,5-triazin-2-yl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene
CID 134235603
25-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-25-azahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene
CID 126719672
25-[4-methyl-3-(2-methylphenyl)phenyl]-25-azahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene;toluene
CID 145276522
2-[9-(2,3,4,5,6-pentadeuteriophenyl)carbazol-3-yl]-5,12-diphenylindolo[3,2-c]carbazole
CID 171414552
2,38-diaza-22-boradodecacyclo[20.20.1.12,17.123,27.03,16.04,9.010,15.028,37.030,35.039,43.021,45.038,44]pentatetraconta-1(42),3(16),4,6,8,10,12,14,17,19,21(45),23(44),24,26,28,30,32,34,36,39(43),40-henicosaene
CID 153454510
14-phenyl-14,23-diazanonacyclo[21.10.1.02,22.03,15.04,13.06,11.016,21.024,29.030,34]tetratriaconta-1(33),2(22),3(15),4,6,8,10,12,16,18,20,24,26,28,30(34),31-hexadecaene
CID 163608831
3,14-bis(4-phenylphenyl)-3,14-diazahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,15,17,19,21,23-undecaene
CID 146253456
N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-[3-[4-(N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anilino)phenyl]-5-(11-phenylbenzo[a]carbazol-8-yl)phenyl]-N-phenylaniline;N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-phenyl-4-[4-[21-(4-phenylphenyl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl]phenyl]aniline;N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-phenyl-N-[4-[4-[21-(4-phenylphenyl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl]phenyl]phenyl]aniline
CID 158182508
3,24-diphenyl-3,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14,16,18,20,22-undecaene
CID 122464954
25-(9-phenylcarbazol-2-yl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene;25-(9-phenylcarbazol-2-yl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene;25-(9-phenylcarbazol-3-yl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene;25-(9-phenylcarbazol-3-yl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene
CID 158198510
33,33-dimethyl-1,30-diaza-33-silanonacyclo[28.2.1.02,11.04,9.012,32.013,18.019,31.020,29.022,27]tritriaconta-2,4,6,8,10,12(32),13,15,17,19(31),20,22,24,26,28-pentadecaene
CID 58249880
15-phenyl-15-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,25,27-tridecaene
CID 157214685

Frequently Asked Questions

What is the IUPAC name of 25-(2,3,4,5,6-pentadeuteriophenyl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene?
The IUPAC name of 25-(2,3,4,5,6-pentadeuteriophenyl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene (CID 153432794) is 25-(2,3,4,5,6-pentadeuteriophenyl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene.
What is the SMILES notation for 25-(2,3,4,5,6-pentadeuteriophenyl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene?
The canonical SMILES for 25-(2,3,4,5,6-pentadeuteriophenyl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene is [2H]c1c([2H])c([2H])c(-n2c3cc4ccccc4cc3c3c4ccccc4c4ccccc4c32)c([2H])c1[2H].
What is the InChIKey of 25-(2,3,4,5,6-pentadeuteriophenyl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene?
The InChIKey is NADGBAAFGPFNKL-AYAICNHJSA-N. The full InChI is InChI=1S/C30H19N/c1-2-12-22(13-3-1)31-28-19-21-11-5-4-10-20(21)18-27(28)29-25-16-8-6-14-23(25)24-15-7-9-17-26(24)30(29)31/h1-19H/i1D,2D,3D,12D,13D.
What are the key properties of 25-(2,3,4,5,6-pentadeuteriophenyl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene?
25-(2,3,4,5,6-pentadeuteriophenyl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene has a molecular weight of 398.52 g/mol, XLogP of 8.24, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 25-(2,3,4,5,6-pentadeuteriophenyl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene is sourced from PubChem (CID 153432794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).