12,29-diazaoctacyclo[17.10.2.02,11.04,9.012,31.013,18.022,30.023,28]hentriaconta-1(29),2,4,6,8,10,13,15,17,19(31),20,22(30),23,25,27-pentadecaene

C29H16N2 — CID 170235573

IUPAC12,29-diazaoctacyclo[17.10.2.02,11.04,9.012,31.013,18.022,30.023,28]hentriaconta-1(29),2,4,6,8,10,13,15,17,19(31),20,22(30),23,25,27-pentadecaene
SMILESc1ccc2cc3c(cc2c1)c1nc2ccccc2c2ccc4c5ccccc5n3c4c21
InChIInChI=1S/C29H16N2/c1-2-8-18-16-26-23(15-17(18)7-1)28-27-21(19-9-3-5-11-24(19)30-28)13-14-22-20-10-4-6-12-25(20)31(26)29(22)27/h1-16H
InChIKeyALPJBPXYWFIYGQ-UHFFFAOYSA-N
MW392.46 g/mol
LogP7.69
Rot. Bonds

About 12,29-diazaoctacyclo[17.10.2.02,11.04,9.012,31.013,18.022,30.023,28]hentriaconta-1(29),2,4,6,8,10,13,15,17,19(31),20,22(30),23,25,27-pentadecaene

12,29-diazaoctacyclo[17.10.2.02,11.04,9.012,31.013,18.022,30.023,28]hentriaconta-1(29),2,4,6,8,10,13,15,17,19(31),20,22(30),23,25,27-pentadecaene (PubChem CID 170235573) has the molecular formula C29H16N2 and a molecular weight of 392.46 g/mol. Its IUPAC name is 12,29-diazaoctacyclo[17.10.2.02,11.04,9.012,31.013,18.022,30.023,28]hentriaconta-1(29),2,4,6,8,10,13,15,17,19(31),20,22(30),23,25,27-pentadecaene.

Molecular Properties

Compound Name12,29-diazaoctacyclo[17.10.2.02,11.04,9.012,31.013,18.022,30.023,28]hentriaconta-1(29),2,4,6,8,10,13,15,17,19(31),20,22(30),23,25,27-pentadecaene
PubChem CID170235573
Molecular FormulaC29H16N2
Molecular Weight392.46 g/mol
Exact Mass392.13
IUPAC Name12,29-diazaoctacyclo[17.10.2.02,11.04,9.012,31.013,18.022,30.023,28]hentriaconta-1(29),2,4,6,8,10,13,15,17,19(31),20,22(30),23,25,27-pentadecaene
SMILESc1ccc2cc3c(cc2c1)c1nc2ccccc2c2ccc4c5ccccc5n3c4c21
InChIInChI=1S/C29H16N2/c1-2-8-18-16-26-23(15-17(18)7-1)28-27-21(19-9-3-5-11-24(19)30-28)13-14-22-20-10-4-6-12-25(20)31(26)29(22)27/h1-16H
InChIKeyALPJBPXYWFIYGQ-UHFFFAOYSA-N
XLogP7.69
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.46
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 12,29-diazaoctacyclo[17.10.2.02,11.04,9.012,31.013,18.022,30.023,28]hentriaconta-1(29),2,4,6,8,10,13,15,17,19(31),20,22(30),23,25,27-pentadecaene with MolForge

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Related Compounds

1,5-diazaundecacyclo[18.18.1.15,12.02,19.04,17.06,11.022,27.028,39.029,38.031,36.016,40]tetraconta-2(19),3,6,8,10,12(40),13,15,17,20,22,24,26,28(39),29,31,33,35,37-nonadecaene
CID 162480295
1,22,24,31-tetrazadecacyclo[20.16.2.02,11.05,10.012,39.015,40.016,21.023,32.025,30.033,38]tetraconta-2(11),3,5,7,9,12(39),13,15(40),16,18,20,23,25,27,29,31,33,35,37-nonadecaene
CID 134552231
2,18-diazanonacyclo[16.14.1.12,13.03,12.05,10.019,28.021,26.029,33.017,34]tetratriaconta-1(32),3,5,7,9,11,13(34),14,16,19,21,23,25,27,29(33),30-hexadecaene
CID 171595191
10-cyclopentyl-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecaene
CID 170234192
1,5-diazaundecacyclo[18.18.1.15,12.02,19.04,17.06,11.021,26.028,39.029,38.030,35.016,40]tetraconta-2(19),3,6,8,10,12(40),13,15,17,20(39),21,23,25,27,29(38),30,32,34,36-nonadecaene;1,5-diazaundecacyclo[18.18.1.15,12.02,19.04,17.06,11.021,26.028,39.029,38.031,36.016,40]tetraconta-2(19),3,6,8,10,12(40),13,15,17,20(39),21,23,25,27,29,31,33,35,37-nonadecaene;1,5-diazaundecacyclo[18.18.1.15,12.02,19.04,17.06,11.022,27.028,39.029,38.031,36.016,40]tetraconta-2(19),3,6,8,10,12(40),13,15,17,20,22,24,26,28(39),29,31,33,35,37-nonadecaene;1,5-diazaundecacyclo[22.14.1.15,16.02,23.04,21.06,15.07,12.028,39.029,38.030,35.020,40]tetraconta-2(23),3,6(15),7,9,11,13,16(40),17,19,21,24(39),25,27,29(38),30,32,34,36-nonadecaene;1,5-diazaundecacyclo[22.14.1.15,16.02,23.04,21.06,15.08,13.025,30.032,39.033,38.020,40]tetraconta-2(23),3,6,8,10,12,14,16(40),17,19,21,24(39),25,27,29,31,33,35,37-nonadecaene;1,5-diazaundecacyclo[22.14.1.15,16.02,23.04,21.06,15.08,13.026,31.032,39.033,38.020,40]tetraconta-2(23),3,6,8,10,12,14,16(40),17,19,21,24,26,28,30,32(39),33,35,37-nonadecaene;1,5-diazaundecacyclo[22.14.1.15,16.02,23.04,21.06,15.08,13.028,39.029,38.030,35.020,40]tetraconta-2(23),3,6,8,10,12,14,16(40),17,19,21,24(39),25,27,29(38),30,32,34,36-nonadecaene;1,5-diazaundecacyclo[22.14.1.15,16.02,23.04,21.06,15.09,14.025,30.032,39.033,38.020,40]tetraconta-2(23),3,6(15),7,9,11,13,16,18,20(40),21,24(39),25,27,29,31,33,35,37-nonadecaene;1,5-diazaundecacyclo[22.14.1.15,16.02,23.04,21.06,15.09,14.026,31.032,39.033,38.020,40]tetraconta-2(23),3,6(15),7,9,11,13,16,18,20(40),21,24,26,28,30,32(39),33,35,37-nonadecaene;1,5-diazaundecacyclo[22.14.1.15,16.02,23.04,21.06,15.09,14.028,39.029,38.030,35.020,40]tetraconta-2(23),3,6(15),7,9,11,13,16,18,20(40),21,24(39),25,27,29(38),30,32,34,36-nonadecaene
CID 163772543
10-(2,2-dimethylpropyl)-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene
CID 170234187
N,N-diphenyl-5,20-diazaundecacyclo[18.18.1.15,12.02,19.04,17.06,11.021,30.023,28.031,39.032,37.016,40]tetraconta-1(38),2(19),3,6,8,10,12(40),13,15,17,21,23,25,27,29,31(39),32,34,36-nonadecaen-22-amine
CID 169056213
17,24-diazadecacyclo[22.10.1.16,10.02,23.03,20.05,18.011,16.025,30.031,35.017,36]hexatriaconta-1(34),2(23),3,5(18),6,8,10(36),11,13,15,19,21,25,27,29,31(35),32-heptadecaene
CID 176726685
6-phenyl-1,12,14-triazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene
CID 170234812
21-[4-(4-phenylphenyl)quinazolin-2-yl]-12,21-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13,15,17,19,22,24,26,28-tetradecaene
CID 130259337
7,24-diazadecacyclo[22.10.1.17,14.02,23.03,20.06,19.08,13.025,30.031,35.018,36]hexatriaconta-1(34),2(23),3(20),4,6(19),8,10,12,14(36),15,17,21,25,27,29,31(35),32-heptadecaene
CID 138506886
9-[4-(3-phenylquinoxalin-2-yl)phenyl]-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13,15,17,20,22,24,26,28-tetradecaene
CID 130259806

Frequently Asked Questions

What is the IUPAC name of 12,29-diazaoctacyclo[17.10.2.02,11.04,9.012,31.013,18.022,30.023,28]hentriaconta-1(29),2,4,6,8,10,13,15,17,19(31),20,22(30),23,25,27-pentadecaene?
The IUPAC name of 12,29-diazaoctacyclo[17.10.2.02,11.04,9.012,31.013,18.022,30.023,28]hentriaconta-1(29),2,4,6,8,10,13,15,17,19(31),20,22(30),23,25,27-pentadecaene (CID 170235573) is 12,29-diazaoctacyclo[17.10.2.02,11.04,9.012,31.013,18.022,30.023,28]hentriaconta-1(29),2,4,6,8,10,13,15,17,19(31),20,22(30),23,25,27-pentadecaene.
What is the SMILES notation for 12,29-diazaoctacyclo[17.10.2.02,11.04,9.012,31.013,18.022,30.023,28]hentriaconta-1(29),2,4,6,8,10,13,15,17,19(31),20,22(30),23,25,27-pentadecaene?
The canonical SMILES for 12,29-diazaoctacyclo[17.10.2.02,11.04,9.012,31.013,18.022,30.023,28]hentriaconta-1(29),2,4,6,8,10,13,15,17,19(31),20,22(30),23,25,27-pentadecaene is c1ccc2cc3c(cc2c1)c1nc2ccccc2c2ccc4c5ccccc5n3c4c21.
What is the InChIKey of 12,29-diazaoctacyclo[17.10.2.02,11.04,9.012,31.013,18.022,30.023,28]hentriaconta-1(29),2,4,6,8,10,13,15,17,19(31),20,22(30),23,25,27-pentadecaene?
The InChIKey is ALPJBPXYWFIYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H16N2/c1-2-8-18-16-26-23(15-17(18)7-1)28-27-21(19-9-3-5-11-24(19)30-28)13-14-22-20-10-4-6-12-25(20)31(26)29(22)27/h1-16H.
What are the key properties of 12,29-diazaoctacyclo[17.10.2.02,11.04,9.012,31.013,18.022,30.023,28]hentriaconta-1(29),2,4,6,8,10,13,15,17,19(31),20,22(30),23,25,27-pentadecaene?
12,29-diazaoctacyclo[17.10.2.02,11.04,9.012,31.013,18.022,30.023,28]hentriaconta-1(29),2,4,6,8,10,13,15,17,19(31),20,22(30),23,25,27-pentadecaene has a molecular weight of 392.46 g/mol, XLogP of 7.69, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12,29-diazaoctacyclo[17.10.2.02,11.04,9.012,31.013,18.022,30.023,28]hentriaconta-1(29),2,4,6,8,10,13,15,17,19(31),20,22(30),23,25,27-pentadecaene is sourced from PubChem (CID 170235573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).