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

C29H18N2 — CID 159907403

IUPAC9,12-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
SMILESc1ccc2c(c1)Cc1cc3c(cc1-2)Cc1c-3ccc2c1c1ccccc1n1ccnc21
InChIInChI=1S/C29H18N2/c1-2-6-20-17(5-1)13-18-14-25-19(15-24(18)20)16-26-21(25)9-10-23-28(26)22-7-3-4-8-27(22)31-12-11-30-29(23)31/h1-12,14-15H,13,16H2
InChIKeyRCMNPXANVPPCGS-UHFFFAOYSA-N
MW394.48 g/mol
LogP6.78
Rot. Bonds

About 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

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 (PubChem CID 159907403) has the molecular formula C29H18N2 and a molecular weight of 394.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9,12-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
PubChem CID159907403
Molecular FormulaC29H18N2
Molecular Weight394.48 g/mol
Exact Mass394.15
IUPAC Name9,12-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
SMILESc1ccc2c(c1)Cc1cc3c(cc1-2)Cc1c-3ccc2c1c1ccccc1n1ccnc21
InChIInChI=1S/C29H18N2/c1-2-6-20-17(5-1)13-18-14-25-19(15-24(18)20)16-26-21(25)9-10-23-28(26)22-7-3-4-8-27(22)31-12-11-30-29(23)31/h1-12,14-15H,13,16H2
InChIKeyRCMNPXANVPPCGS-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 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 with MolForge

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Related Compounds

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
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
4,7,12-triazaoctacyclo[15.14.0.02,14.03,7.08,13.019,31.021,29.023,28]hentriaconta-1(17),2(14),3,5,8(13),9,11,15,19(31),20,23,25,27,29-tetradecaene;4,9,12-triazaoctacyclo[15.14.0.02,14.03,8.09,13.019,31.020,28.021,26]hentriaconta-1(17),2(14),3(8),4,6,10,12,15,19(31),20(28),21,23,25,29-tetradecaene;4,9,12-triazaoctacyclo[15.14.0.02,14.03,8.09,13.019,31.020,28.022,27]hentriaconta-1(17),2(14),3(8),4,6,10,12,15,19(31),20(28),22,24,26,29-tetradecaene;4,9,12-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;4,9,12-triazaoctacyclo[15.14.0.02,14.03,8.09,13.019,31.021,29.023,28]hentriaconta-1(17),2(14),3(8),4,6,10,12,15,19(31),20,23,25,27,29-tetradecaene;5,8,13-triazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.019,27.020,25]hentriaconta-1,3(15),4,6,9(14),10,12,16,18(30),19(27),20,22,24,28-tetradecaene;5,8,13-triazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.020,28.021,26]hentriaconta-1,3(15),4,6,9(14),10,12,16,18(30),19,21,23,25,28-tetradecaene
CID 161053194
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
4,7,9-triazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.019,27.020,25]hentriaconta-1(17),2(14),3,5,8(13),9,11,15,18(30),19(27),20,22,24,28-tetradecaene;5,8,10-triazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.019,27.021,26]hentriaconta-1,3(15),4,6,9(14),10,12,16,18(30),19(27),21,23,25,28-tetradecaene;5,8,10-triazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.020,28.021,26]hentriaconta-1,3(15),4,6,9(14),10,12,16,18(30),19,21,23,25,28-tetradecaene;5,8,10-triazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.020,28.022,27]hentriaconta-1,3(15),4,6,9(14),10,12,16,18(30),19,22,24,26,28-tetradecaene;5,8,10-triazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.021,29.022,27]hentriaconta-1,3(15),4,6,9(14),10,12,16,18(30),19,21(29),22,24,26-tetradecaene;5,8,10-triazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.021,29.023,28]hentriaconta-1,3(15),4,6,9(14),10,12,16,18(30),19,21(29),23,25,27-tetradecaene
CID 157252696
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
5,8,13-triazaoctacyclo[15.14.0.03,15.04,8.09,14.019,31.021,29.023,28]hentriaconta-1,3(15),4,6,9(14),10,12,16,19(31),20,23,25,27,29-tetradecaene
CID 157139156
21-phenyl-5,8,10,21-tetrazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.020,28.022,27]hentriaconta-1,3(15),4,6,9(14),10,12,16,18,20(28),22,24,26,29-tetradecaene;22-phenyl-5,8,10,22-tetrazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.021,29.023,28]hentriaconta-1,3(15),4,6,9(14),10,12,16,18(30),19,21(29),23,25,27-tetradecaene;26-phenyl-5,8,10,26-tetrazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.019,27.020,25]hentriaconta-1,3(15),4,6,9(14),10,12,16,18(30),19(27),20,22,24,28-tetradecaene;27-phenyl-5,8,10,27-tetrazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.020,28.021,26]hentriaconta-1,3(15),4,6,9(14),10,12,16,18,20(28),21,23,25,29-tetradecaene;5,8,10-triazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.019,27.021,26]hentriaconta-1,3(15),4,6,9(14),10,12,16,18(30),19(27),21,23,25,28-tetradecaene;5,8,10-triazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.021,29.022,27]hentriaconta-1,3(15),4,6,9(14),10,12,16,18(30),19,21(29),22,24,26-tetradecaene
CID 159910022
26,31-diphenyl-7,9,12,26,31-pentazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.019,27.020,25]hentriaconta-1(17),2(14),3(8),4,6,10,12,15,18(30),19(27),20,22,24,28-tetradecaene;27,31-diphenyl-7,9,12,27,31-pentazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.020,28.021,26]hentriaconta-1(17),2(14),3(8),4,6,10,12,15,18(30),19,21,23,25,28-tetradecaene;18-phenyl-5,8,10,18-tetrazaoctacyclo[15.14.0.03,15.04,8.09,14.019,31.020,28.021,26]hentriaconta-1,3(15),4,6,9(14),10,12,16,19(31),20(28),21,23,25,29-tetradecaene;18-phenyl-5,8,10,18-tetrazaoctacyclo[15.14.0.03,15.04,8.09,14.019,31.021,29.022,27]hentriaconta-1,3(15),4,6,9(14),10,12,16,19(31),20,22,24,26,29-tetradecaene;18-phenyl-5,8,10,18-tetrazaoctacyclo[15.14.0.03,15.04,8.09,14.019,31.022,30.023,28]hentriaconta-1(17),2,4,6,9(14),10,12,15,19(31),20,22(30),23,25,27-tetradecaene
CID 158831011
9-phenylimidazo[1,2-f]phenanthridine
CID 59358454
3,10-diazaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.021,26]octacosa-1(17),2,4,6,8,11,13,15,18,20(28),21,23,25-tridecaene;22,29-diazanonacyclo[18.15.0.02,17.04,16.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1(20),2(17),4(16),5(13),6,8,10,14,18,21,23,25,27,30,32,34-hexadecaene;22,29-diazanonacyclo[18.15.0.02,17.04,16.05,13.07,12.021,29.023,28.030,35]pentatriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,21,23,25,27,30,32,34-hexadecaene;22,29-diazanonacyclo[18.15.0.02,17.04,16.06,14.07,12.021,29.023,28.030,35]pentatriaconta-1(20),2(17),4(16),5,7,9,11,14,18,21,23,25,27,30,32,34-hexadecaene;22,29-diazanonacyclo[18.15.0.02,17.04,16.06,14.08,13.021,29.023,28.030,35]pentatriaconta-1(20),2(17),4(16),5,8,10,12,14,18,21,23,25,27,30,32,34-hexadecaene;22,29-diazanonacyclo[18.15.0.02,17.04,16.07,15.08,13.021,29.023,28.030,35]pentatriaconta-1(20),2(17),4(16),5,7(15),8,10,12,18,21,23,25,27,30,32,34-hexadecaene;ethane
CID 159368269
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc2c(c1)Cc1cc3c(cc1-2)Cc1c-3ccc2c1c1ccccc1n1ccnc21.
What is the InChIKey of 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?
The InChIKey is RCMNPXANVPPCGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18N2/c1-2-6-20-17(5-1)13-18-14-25-19(15-24(18)20)16-26-21(25)9-10-23-28(26)22-7-3-4-8-27(22)31-12-11-30-29(23)31/h1-12,14-15H,13,16H2.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 159907403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).