22,25-diazaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.021,25.026,31]hentriaconta-1,3,5,7,10,12,14,16,19,21,23,26,28,30-tetradecaene

C29H18N2 — CID 161062336

IUPAC22,25-diazaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.021,25.026,31]hentriaconta-1,3,5,7,10,12,14,16,19,21,23,26,28,30-tetradecaene
SMILESc1ccc2c(c1)Cc1c-2c2c(c3c4ccccc4n4ccnc4c13)-c1ccccc1C2
InChIInChI=1S/C29H18N2/c1-3-9-19-17(7-1)16-23-25(19)22-15-18-8-2-4-10-20(18)26(22)27-21-11-5-6-12-24(21)31-14-13-30-29(31)28(23)27/h1-14H,15-16H2
InChIKeyLOGBHHOUZIKHHB-UHFFFAOYSA-N
MW394.48 g/mol
LogP6.78
Rot. Bonds

About 22,25-diazaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.021,25.026,31]hentriaconta-1,3,5,7,10,12,14,16,19,21,23,26,28,30-tetradecaene

22,25-diazaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.021,25.026,31]hentriaconta-1,3,5,7,10,12,14,16,19,21,23,26,28,30-tetradecaene (PubChem CID 161062336) has the molecular formula C29H18N2 and a molecular weight of 394.48 g/mol. Its IUPAC name is 22,25-diazaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.021,25.026,31]hentriaconta-1,3,5,7,10,12,14,16,19,21,23,26,28,30-tetradecaene.

Molecular Properties

Compound Name22,25-diazaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.021,25.026,31]hentriaconta-1,3,5,7,10,12,14,16,19,21,23,26,28,30-tetradecaene
PubChem CID161062336
Molecular FormulaC29H18N2
Molecular Weight394.48 g/mol
Exact Mass394.15
IUPAC Name22,25-diazaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.021,25.026,31]hentriaconta-1,3,5,7,10,12,14,16,19,21,23,26,28,30-tetradecaene
SMILESc1ccc2c(c1)Cc1c-2c2c(c3c4ccccc4n4ccnc4c13)-c1ccccc1C2
InChIInChI=1S/C29H18N2/c1-3-9-19-17(7-1)16-23-25(19)22-15-18-8-2-4-10-20(18)26(22)27-21-11-5-6-12-24(21)31-14-13-30-29(31)28(23)27/h1-14H,15-16H2
InChIKeyLOGBHHOUZIKHHB-UHFFFAOYSA-N
XLogP6.78
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.48
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 22,25-diazaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.021,25.026,31]hentriaconta-1,3,5,7,10,12,14,16,19,21,23,26,28,30-tetradecaene with MolForge

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Related Compounds

22,25,29-triazaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.021,25.026,31]hentriaconta-1,3,5,7,10,12,14,16,19,21,23,26(31),27,29-tetradecaene
CID 158143901
4,7-diazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.019,27.020,25]hentriaconta-1(17),2(14),3,5,8,10,12,15,18(30),19(27),20,22,24,28-tetradecaene
CID 161060801
9,12-diazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.020,28.022,27]hentriaconta-1(17),2(14),3,5,7,10,12,15,18(30),19,22,24,26,28-tetradecaene
CID 159907403
9-phenylimidazo[1,2-f]phenanthridine
CID 59358454
3-phenyl-3,22,29,31-tetrazanonacyclo[18.15.0.02,10.04,9.011,19.012,17.021,29.023,28.030,35]pentatriaconta-1,4,6,8,10,12,14,16,19,21,23,25,27,30(35),31,33-hexadecaene
CID 162263025
4,7,11-triazaoctacyclo[15.14.0.02,14.03,7.08,13.019,31.021,29.022,27]hentriaconta-1(17),2(14),3,5,8(13),9,11,15,19,21(29),22,24,26,30-tetradecaene
CID 158724438
4,5-diphenylimidazo[1,2-a]quinoline
CID 135058439
3,6-diazapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2,4,7,9,11,14,16,18,20-decaene
CID 58162847
12-methylimidazo[1,2-f]phenanthridine
CID 67953611
5,8,10-triazaoctacyclo[15.14.0.03,15.04,8.09,14.019,31.022,30.024,29]hentriaconta-1,3(15),4,6,9(14),10,12,16,19(31),20,22(30),24,26,28-tetradecaene
CID 157237535
5,9,12-triazaoctacyclo[15.14.0.02,14.03,8.09,13.019,31.021,29.022,27]hentriaconta-1(17),2(14),3(8),4,6,10,12,15,19,21(29),22,24,26,30-tetradecaene
CID 161373719
22-phenyl-4,7,12,22-tetrazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.021,29.023,28]hentriaconta-1(17),2(14),3,5,8(13),9,11,15,18(30),19,21(29),23,25,27-tetradecaene
CID 159913716

Frequently Asked Questions

What is the IUPAC name of 22,25-diazaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.021,25.026,31]hentriaconta-1,3,5,7,10,12,14,16,19,21,23,26,28,30-tetradecaene?
The IUPAC name of 22,25-diazaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.021,25.026,31]hentriaconta-1,3,5,7,10,12,14,16,19,21,23,26,28,30-tetradecaene (CID 161062336) is 22,25-diazaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.021,25.026,31]hentriaconta-1,3,5,7,10,12,14,16,19,21,23,26,28,30-tetradecaene.
What is the SMILES notation for 22,25-diazaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.021,25.026,31]hentriaconta-1,3,5,7,10,12,14,16,19,21,23,26,28,30-tetradecaene?
The canonical SMILES for 22,25-diazaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.021,25.026,31]hentriaconta-1,3,5,7,10,12,14,16,19,21,23,26,28,30-tetradecaene is c1ccc2c(c1)Cc1c-2c2c(c3c4ccccc4n4ccnc4c13)-c1ccccc1C2.
What is the InChIKey of 22,25-diazaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.021,25.026,31]hentriaconta-1,3,5,7,10,12,14,16,19,21,23,26,28,30-tetradecaene?
The InChIKey is LOGBHHOUZIKHHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18N2/c1-3-9-19-17(7-1)16-23-25(19)22-15-18-8-2-4-10-20(18)26(22)27-21-11-5-6-12-24(21)31-14-13-30-29(31)28(23)27/h1-14H,15-16H2.
What are the key properties of 22,25-diazaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.021,25.026,31]hentriaconta-1,3,5,7,10,12,14,16,19,21,23,26,28,30-tetradecaene?
22,25-diazaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.021,25.026,31]hentriaconta-1,3,5,7,10,12,14,16,19,21,23,26,28,30-tetradecaene has a molecular weight of 394.48 g/mol, XLogP of 6.78, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 22,25-diazaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.021,25.026,31]hentriaconta-1,3,5,7,10,12,14,16,19,21,23,26,28,30-tetradecaene is sourced from PubChem (CID 161062336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).