16-azatetradecacyclo[32.6.2.12,30.16,10.18,12.120,24.122,26.03,15.05,13.017,29.019,27.031,41.038,42.016,43]heptatetraconta-1,3,5(13),14,17,19(27),28,30(43),31(41),32,34(42),35,37,39-tetradecaene

C46H39N — CID 163976236

IUPAC16-azatetradecacyclo[32.6.2.12,30.16,10.18,12.120,24.122,26.03,15.05,13.017,29.019,27.031,41.038,42.016,43]heptatetraconta-1,3,5(13),14,17,19(27),28,30(43),31(41),32,34(42),35,37,39-tetradecaene
SMILESc1cc2ccc3c4c(ccc(c1)c24)c1c2cc4c(cc2n2c5cc6c(cc5c3c12)C1CC2CC(C1)CC6C2)C1CC2CC(CC4C2)C1
InChIInChI=1S/C46H39N/c1-2-26-4-6-32-43-33(7-5-27(3-1)42(26)43)45-39-19-35-29-12-24-9-25(13-29)17-31(16-24)37(35)21-41(39)47-40-20-36-30-14-22-8-23(15-30)11-28(10-22)34(36)18-38(40)44(32)46(45)47/h1-7,18-25,28-31H,8-17H2
InChIKeyYDQTVMGYTXHWFK-UHFFFAOYSA-N
MW605.83 g/mol
LogP12.52
Rot. Bonds

About 16-azatetradecacyclo[32.6.2.12,30.16,10.18,12.120,24.122,26.03,15.05,13.017,29.019,27.031,41.038,42.016,43]heptatetraconta-1,3,5(13),14,17,19(27),28,30(43),31(41),32,34(42),35,37,39-tetradecaene

16-azatetradecacyclo[32.6.2.12,30.16,10.18,12.120,24.122,26.03,15.05,13.017,29.019,27.031,41.038,42.016,43]heptatetraconta-1,3,5(13),14,17,19(27),28,30(43),31(41),32,34(42),35,37,39-tetradecaene (PubChem CID 163976236) has the molecular formula C46H39N and a molecular weight of 605.83 g/mol. Its IUPAC name is 16-azatetradecacyclo[32.6.2.12,30.16,10.18,12.120,24.122,26.03,15.05,13.017,29.019,27.031,41.038,42.016,43]heptatetraconta-1,3,5(13),14,17,19(27),28,30(43),31(41),32,34(42),35,37,39-tetradecaene.

Molecular Properties

Compound Name16-azatetradecacyclo[32.6.2.12,30.16,10.18,12.120,24.122,26.03,15.05,13.017,29.019,27.031,41.038,42.016,43]heptatetraconta-1,3,5(13),14,17,19(27),28,30(43),31(41),32,34(42),35,37,39-tetradecaene
PubChem CID163976236
Molecular FormulaC46H39N
Molecular Weight605.83 g/mol
Exact Mass605.31
IUPAC Name16-azatetradecacyclo[32.6.2.12,30.16,10.18,12.120,24.122,26.03,15.05,13.017,29.019,27.031,41.038,42.016,43]heptatetraconta-1,3,5(13),14,17,19(27),28,30(43),31(41),32,34(42),35,37,39-tetradecaene
SMILESc1cc2ccc3c4c(ccc(c1)c24)c1c2cc4c(cc2n2c5cc6c(cc5c3c12)C1CC2CC(C1)CC6C2)C1CC2CC(CC4C2)C1
InChIInChI=1S/C46H39N/c1-2-26-4-6-32-43-33(7-5-27(3-1)42(26)43)45-39-19-35-29-12-24-9-25(13-29)17-31(16-24)37(35)21-41(39)47-40-20-36-30-14-22-8-23(15-30)11-28(10-22)34(36)18-38(40)44(32)46(45)47/h1-7,18-25,28-31H,8-17H2
InChIKeyYDQTVMGYTXHWFK-UHFFFAOYSA-N
XLogP12.52
TPSA4.41 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.83
LogP ≤ 512.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 16-azatetradecacyclo[32.6.2.12,30.16,10.18,12.120,24.122,26.03,15.05,13.017,29.019,27.031,41.038,42.016,43]heptatetraconta-1,3,5(13),14,17,19(27),28,30(43),31(41),32,34(42),35,37,39-tetradecaene with MolForge

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Related Compounds

42-oxa-29-azadodecacyclo[32.2.2.221,24.15,29.16,9.02,32.04,30.07,16.08,13.018,28.020,26.017,39]dotetraconta-2(32),3,5(39),6,8(13),9,11,14,16,18,20(26),27,30-tridecaene-25,33-dione
CID 167125525
1-cyclopentylpyrene
CID 101173318
12,31-diazaundecacyclo[18.17.1.12,12.13,7.013,18.021,30.023,28.031,38.032,37.011,40.019,39]tetraconta-1(38),2(39),3,5,7(40),8,10,13,15,17,19,21,23,25,27,29,32,34,36-nonadecaene
CID 177115297
17-phenyl-1-azaundecacyclo[17.13.1.16,10.18,12.122,26.124,28.02,14.05,13.015,33.020,32.021,29]heptatriaconta-2(14),3,5(13),15,17,19(33),20(32),21(29),30-nonaene-4-carbonitrile
CID 171410961
4-cyclopropylpyrene
CID 151298183
18-phenyl-16-oxa-31-azadodecacyclo[34.2.2.223,26.15,31.17,11.02,34.04,32.06,17.020,30.022,28.015,44.019,41]tetratetraconta-2(34),3,5,7,9,11(44),12,14,17,19(41),20,22(28),29,32-tetradecaene-27,35-dione
CID 167124588
16-thianonacyclo[19.6.2.24,7.02,17.03,15.05,14.06,11.018,28.025,29]hentriaconta-1(28),2,4,6,8,10,12,14,17,19,21,23,25(29),26,30-pentadecaene
CID 101442580
16,18-bis(2,6-dimethylphenyl)-1-azaundecacyclo[17.13.1.16,10.18,12.122,26.124,28.02,14.05,13.015,33.020,32.021,29]heptatriaconta-2(14),3,5(13),15(33),16,18,20(32),21(29),30-nonaene-4,30-dicarbonitrile
CID 171411018
7-chloro-11-phenyl-11-azahexacyclo[15.3.1.115,19.02,14.04,12.05,10]docosa-2(14),3,5(10),6,8,12-hexaene
CID 163569616
28-azatetradecacyclo[30.6.6.26,9.220,23.15,28.02,31.04,29.07,16.08,13.018,27.019,24.033,38.039,44.017,45]nonatetraconta-2(31),3,5,7(16),8,10,12,17(45),18(27),19(24),25,29,33,35,37,39,41,43-octadecaene-25-carbonitrile
CID 164528606
14-pyren-1-yl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene
CID 164772388
6,10-dimethyl-3-azaheptacyclo[17.6.2.18,12.02,14.05,13.016,26.023,27]octacosa-1(26),2,4,13,15,17,19(27),20,22,24-decaene
CID 134249860

Frequently Asked Questions

What is the IUPAC name of 16-azatetradecacyclo[32.6.2.12,30.16,10.18,12.120,24.122,26.03,15.05,13.017,29.019,27.031,41.038,42.016,43]heptatetraconta-1,3,5(13),14,17,19(27),28,30(43),31(41),32,34(42),35,37,39-tetradecaene?
The IUPAC name of 16-azatetradecacyclo[32.6.2.12,30.16,10.18,12.120,24.122,26.03,15.05,13.017,29.019,27.031,41.038,42.016,43]heptatetraconta-1,3,5(13),14,17,19(27),28,30(43),31(41),32,34(42),35,37,39-tetradecaene (CID 163976236) is 16-azatetradecacyclo[32.6.2.12,30.16,10.18,12.120,24.122,26.03,15.05,13.017,29.019,27.031,41.038,42.016,43]heptatetraconta-1,3,5(13),14,17,19(27),28,30(43),31(41),32,34(42),35,37,39-tetradecaene.
What is the SMILES notation for 16-azatetradecacyclo[32.6.2.12,30.16,10.18,12.120,24.122,26.03,15.05,13.017,29.019,27.031,41.038,42.016,43]heptatetraconta-1,3,5(13),14,17,19(27),28,30(43),31(41),32,34(42),35,37,39-tetradecaene?
The canonical SMILES for 16-azatetradecacyclo[32.6.2.12,30.16,10.18,12.120,24.122,26.03,15.05,13.017,29.019,27.031,41.038,42.016,43]heptatetraconta-1,3,5(13),14,17,19(27),28,30(43),31(41),32,34(42),35,37,39-tetradecaene is c1cc2ccc3c4c(ccc(c1)c24)c1c2cc4c(cc2n2c5cc6c(cc5c3c12)C1CC2CC(C1)CC6C2)C1CC2CC(CC4C2)C1.
What is the InChIKey of 16-azatetradecacyclo[32.6.2.12,30.16,10.18,12.120,24.122,26.03,15.05,13.017,29.019,27.031,41.038,42.016,43]heptatetraconta-1,3,5(13),14,17,19(27),28,30(43),31(41),32,34(42),35,37,39-tetradecaene?
The InChIKey is YDQTVMGYTXHWFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H39N/c1-2-26-4-6-32-43-33(7-5-27(3-1)42(26)43)45-39-19-35-29-12-24-9-25(13-29)17-31(16-24)37(35)21-41(39)47-40-20-36-30-14-22-8-23(15-30)11-28(10-22)34(36)18-38(40)44(32)46(45)47/h1-7,18-25,28-31H,8-17H2.
What are the key properties of 16-azatetradecacyclo[32.6.2.12,30.16,10.18,12.120,24.122,26.03,15.05,13.017,29.019,27.031,41.038,42.016,43]heptatetraconta-1,3,5(13),14,17,19(27),28,30(43),31(41),32,34(42),35,37,39-tetradecaene?
16-azatetradecacyclo[32.6.2.12,30.16,10.18,12.120,24.122,26.03,15.05,13.017,29.019,27.031,41.038,42.016,43]heptatetraconta-1,3,5(13),14,17,19(27),28,30(43),31(41),32,34(42),35,37,39-tetradecaene has a molecular weight of 605.83 g/mol, XLogP of 12.52, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 16-azatetradecacyclo[32.6.2.12,30.16,10.18,12.120,24.122,26.03,15.05,13.017,29.019,27.031,41.038,42.016,43]heptatetraconta-1,3,5(13),14,17,19(27),28,30(43),31(41),32,34(42),35,37,39-tetradecaene is sourced from PubChem (CID 163976236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).