2,13-diphenyl-2,13-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16,18,20-decaene

C32H22N2 — CID 20767416

IUPAC2,13-diphenyl-2,13-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16,18,20-decaene
SMILESc1ccc(N2c3cc4ccccc4cc3N(c3ccccc3)c3c2ccc2ccccc32)cc1
InChIInChI=1S/C32H22N2/c1-3-14-26(15-4-1)33-29-20-19-23-11-9-10-18-28(23)32(29)34(27-16-5-2-6-17-27)31-22-25-13-8-7-12-24(25)21-30(31)33/h1-22H
InChIKeyVDQQAMISCOWZTC-UHFFFAOYSA-N
MW434.54 g/mol
LogP9.25
Rot. Bonds2

About 2,13-diphenyl-2,13-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16,18,20-decaene

2,13-diphenyl-2,13-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16,18,20-decaene (PubChem CID 20767416) has the molecular formula C32H22N2 and a molecular weight of 434.54 g/mol. Its IUPAC name is 2,13-diphenyl-2,13-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16,18,20-decaene.

Molecular Properties

Compound Name2,13-diphenyl-2,13-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16,18,20-decaene
PubChem CID20767416
Molecular FormulaC32H22N2
Molecular Weight434.54 g/mol
Exact Mass434.18
IUPAC Name2,13-diphenyl-2,13-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16,18,20-decaene
SMILESc1ccc(N2c3cc4ccccc4cc3N(c3ccccc3)c3c2ccc2ccccc32)cc1
InChIInChI=1S/C32H22N2/c1-3-14-26(15-4-1)33-29-20-19-23-11-9-10-18-28(23)32(29)34(27-16-5-2-6-17-27)31-22-25-13-8-7-12-24(25)21-30(31)33/h1-22H
InChIKeyVDQQAMISCOWZTC-UHFFFAOYSA-N
XLogP9.25
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.54
LogP ≤ 59.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2,13-diphenyl-2,13-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16,18,20-decaene with MolForge

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Related Compounds

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CID 123866424
8,18-diphenyl-8,18-diaza-1-boraheptacyclo[15.11.1.02,7.09,29.010,15.019,28.021,26]nonacosa-2,4,6,9(29),10,12,14,16,19,21,23,25,27-tridecaene
CID 162712122
2-phenyl-2,13-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene;2-phenyl-13-(9-phenylcarbazol-3-yl)-2,13-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
CID 159833211
16,22,30-triphenyl-16,22,30-triaza-1-boraoctacyclo[15.11.1.13,27.02,15.04,13.07,12.021,29.023,28]triaconta-2(15),3,5,7,9,11,13,17,19,21(29),23(28),24,26-tridecaene
CID 140849186
5,10-dimethylphenazine;13-methylnaphtho[2,3-c]acridine-5,8,14-trione;7-methyl-12-phenylbenzo[a]phenazine;13-methyl-2-phenyl-2,13-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16,18,20-decaene;14-methyl-9-phenylphenanthro[9,10-b]quinoxaline;5-methyl-10-phenylphenazine
CID 160942577
12,22,28,46,48,50-hexakis-phenyl-5,39-bis(sulfanylidene)-12,22,28,46,48,50-hexaza-5λ5,39λ5-diphosphatetradecacyclo[25.19.1.13,7.15,13.137,41.02,25.04,23.06,11.015,20.029,38.030,35.039,47.040,45.021,49]pentaconta-1(47),2,4(23),6(11),7,9,13,15,17,19,21(49),24,26,29(38),30,32,34,36,40,42,44-henicosaene;16,22,28,46,48,50-hexakis-phenyl-5,35-bis(sulfanylidene)-16,22,28,46,48,50-hexaza-5λ5,35λ5-diphosphatetradecacyclo[25.19.1.13,7.15,17.133,37.02,25.04,23.06,15.09,14.029,34.035,47.036,45.038,43.021,49]pentaconta-1(47),2,4(23),6(15),7,9,11,13,17,19,21(49),24,26,29(34),30,32,36,38,40,42,44-henicosaene
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8,8-dimethyl-18-phenyl-1,18-diazaheptacyclo[15.11.1.02,7.09,29.010,15.019,28.021,26]nonacosa-2,4,6,9(29),10,12,14,16,19,21,23,25,27-tridecaene
CID 118443215
12-naphthalen-1-yl-18-phenyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene
CID 174013462
12,18-diphenyl-15-(4-phenylphenyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene
CID 170670094
19-naphthalen-2-yl-16,22-diphenyl-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.05,10.017,37.023,36.025,34.028,33]heptatriaconta-2,4(13),5,7,9,11,14,17,19,21(37),23,25(34),26,28,30,32,35-heptadecaene
CID 170669868
3-phenyl-1H-benzo[e]indol-2-one
CID 11139819
15-phenyl-12,18-bis(4-phenylphenyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene
CID 170669900

Frequently Asked Questions

What is the IUPAC name of 2,13-diphenyl-2,13-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16,18,20-decaene?
The IUPAC name of 2,13-diphenyl-2,13-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16,18,20-decaene (CID 20767416) is 2,13-diphenyl-2,13-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16,18,20-decaene.
What is the SMILES notation for 2,13-diphenyl-2,13-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16,18,20-decaene?
The canonical SMILES for 2,13-diphenyl-2,13-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16,18,20-decaene is c1ccc(N2c3cc4ccccc4cc3N(c3ccccc3)c3c2ccc2ccccc32)cc1.
What is the InChIKey of 2,13-diphenyl-2,13-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16,18,20-decaene?
The InChIKey is VDQQAMISCOWZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22N2/c1-3-14-26(15-4-1)33-29-20-19-23-11-9-10-18-28(23)32(29)34(27-16-5-2-6-17-27)31-22-25-13-8-7-12-24(25)21-30(31)33/h1-22H.
What are the key properties of 2,13-diphenyl-2,13-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16,18,20-decaene?
2,13-diphenyl-2,13-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16,18,20-decaene has a molecular weight of 434.54 g/mol, XLogP of 9.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,13-diphenyl-2,13-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16,18,20-decaene is sourced from PubChem (CID 20767416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).