15,19-diazaoctacyclo[17.10.1.02,18.04,16.05,14.07,12.020,25.026,30]triaconta-1(29),2,4(16),5,7,9,11,13,17,20,22,24,26(30),27-tetradecaene

C28H16N2 — CID 166921790

IUPAC15,19-diazaoctacyclo[17.10.1.02,18.04,16.05,14.07,12.020,25.026,30]triaconta-1(29),2,4(16),5,7,9,11,13,17,20,22,24,26(30),27-tetradecaene
SMILESc1ccc2cc3c(cc2c1)[nH]c1cc2c(cc13)c1cccc3c4ccccc4n2c31
InChIInChI=1S/C28H16N2/c1-2-7-17-13-24-21(12-16(17)6-1)22-14-23-20-10-5-9-19-18-8-3-4-11-26(18)30(28(19)20)27(23)15-25(22)29-24/h1-15,29H
InChIKeyFSMWZWYDLPIFEU-UHFFFAOYSA-N
MW380.45 g/mol
LogP7.62
Rot. Bonds

About 15,19-diazaoctacyclo[17.10.1.02,18.04,16.05,14.07,12.020,25.026,30]triaconta-1(29),2,4(16),5,7,9,11,13,17,20,22,24,26(30),27-tetradecaene

15,19-diazaoctacyclo[17.10.1.02,18.04,16.05,14.07,12.020,25.026,30]triaconta-1(29),2,4(16),5,7,9,11,13,17,20,22,24,26(30),27-tetradecaene (PubChem CID 166921790) has the molecular formula C28H16N2 and a molecular weight of 380.45 g/mol. Its IUPAC name is 15,19-diazaoctacyclo[17.10.1.02,18.04,16.05,14.07,12.020,25.026,30]triaconta-1(29),2,4(16),5,7,9,11,13,17,20,22,24,26(30),27-tetradecaene.

Molecular Properties

Compound Name15,19-diazaoctacyclo[17.10.1.02,18.04,16.05,14.07,12.020,25.026,30]triaconta-1(29),2,4(16),5,7,9,11,13,17,20,22,24,26(30),27-tetradecaene
PubChem CID166921790
Molecular FormulaC28H16N2
Molecular Weight380.45 g/mol
Exact Mass380.13
IUPAC Name15,19-diazaoctacyclo[17.10.1.02,18.04,16.05,14.07,12.020,25.026,30]triaconta-1(29),2,4(16),5,7,9,11,13,17,20,22,24,26(30),27-tetradecaene
SMILESc1ccc2cc3c(cc2c1)[nH]c1cc2c(cc13)c1cccc3c4ccccc4n2c31
InChIInChI=1S/C28H16N2/c1-2-7-17-13-24-21(12-16(17)6-1)22-14-23-20-10-5-9-19-18-8-3-4-11-26(18)30(28(19)20)27(23)15-25(22)29-24/h1-15,29H
InChIKeyFSMWZWYDLPIFEU-UHFFFAOYSA-N
XLogP7.62
TPSA20.20 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.45
LogP ≤ 57.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 15,19-diazaoctacyclo[17.10.1.02,18.04,16.05,14.07,12.020,25.026,30]triaconta-1(29),2,4(16),5,7,9,11,13,17,20,22,24,26(30),27-tetradecaene with MolForge

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Related Compounds

1,5,28-triazaundecacyclo[19.17.3.02,14.04,12.06,11.015,39.018,40.022,27.028,41.029,38.031,36]hentetraconta-2(14),3,6,8,10,12,15(39),16,18(40),19,21(41),22,24,26,29,31,33,35,37-nonadecaene
CID 154967815
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
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
16-(9-phenylcarbazol-3-yl)-12-azahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(23),2,4,6,8,10,13(18),14,16,19,21-undecaene
CID 153449380
16-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-6-yl)-12-azahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(23),2,4,6,8,10,13(18),14,16,19,21-undecaene
CID 155312222
19-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-1,3,5,7,9,11,13,15,17-nonaene
CID 12951299
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
12-(4-phenylphenyl)-12,19-diazaheptacyclo[17.10.1.02,11.04,9.013,18.020,25.026,30]triaconta-1(29),2,4,6,8,10,13,15,17,20,22,24,26(30),27-tetradecaene
CID 153245817
1,11,28-triazadecacyclo[19.13.3.02,14.04,12.05,10.015,35.018,36.022,27.028,37.029,34]heptatriaconta-2,4(12),5,7,9,13,15(35),16,18(36),19,21(37),22,24,26,29,31,33-heptadecaene
CID 154967679
1-azapentadecacyclo[32.28.1.02,29.04,27.06,25.07,12.013,18.019,24.030,63.035,62.037,60.039,58.040,45.046,51.052,57]trihexaconta-2(29),3,5,7,9,11,13,15,17,19,21,23,25,27,30(63),31,33,35(62),36,38,40,42,44,46,48,50,52,54,56,58,60-hentriacontaene
CID 170211005
4-(10-naphthalen-2-ylanthracen-9-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 134252656
26-oxa-1-azaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.019,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,17(29),18,20,22,24,27-tetradecaene
CID 146376243

Frequently Asked Questions

What is the IUPAC name of 15,19-diazaoctacyclo[17.10.1.02,18.04,16.05,14.07,12.020,25.026,30]triaconta-1(29),2,4(16),5,7,9,11,13,17,20,22,24,26(30),27-tetradecaene?
The IUPAC name of 15,19-diazaoctacyclo[17.10.1.02,18.04,16.05,14.07,12.020,25.026,30]triaconta-1(29),2,4(16),5,7,9,11,13,17,20,22,24,26(30),27-tetradecaene (CID 166921790) is 15,19-diazaoctacyclo[17.10.1.02,18.04,16.05,14.07,12.020,25.026,30]triaconta-1(29),2,4(16),5,7,9,11,13,17,20,22,24,26(30),27-tetradecaene.
What is the SMILES notation for 15,19-diazaoctacyclo[17.10.1.02,18.04,16.05,14.07,12.020,25.026,30]triaconta-1(29),2,4(16),5,7,9,11,13,17,20,22,24,26(30),27-tetradecaene?
The canonical SMILES for 15,19-diazaoctacyclo[17.10.1.02,18.04,16.05,14.07,12.020,25.026,30]triaconta-1(29),2,4(16),5,7,9,11,13,17,20,22,24,26(30),27-tetradecaene is c1ccc2cc3c(cc2c1)[nH]c1cc2c(cc13)c1cccc3c4ccccc4n2c31.
What is the InChIKey of 15,19-diazaoctacyclo[17.10.1.02,18.04,16.05,14.07,12.020,25.026,30]triaconta-1(29),2,4(16),5,7,9,11,13,17,20,22,24,26(30),27-tetradecaene?
The InChIKey is FSMWZWYDLPIFEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16N2/c1-2-7-17-13-24-21(12-16(17)6-1)22-14-23-20-10-5-9-19-18-8-3-4-11-26(18)30(28(19)20)27(23)15-25(22)29-24/h1-15,29H.
What are the key properties of 15,19-diazaoctacyclo[17.10.1.02,18.04,16.05,14.07,12.020,25.026,30]triaconta-1(29),2,4(16),5,7,9,11,13,17,20,22,24,26(30),27-tetradecaene?
15,19-diazaoctacyclo[17.10.1.02,18.04,16.05,14.07,12.020,25.026,30]triaconta-1(29),2,4(16),5,7,9,11,13,17,20,22,24,26(30),27-tetradecaene has a molecular weight of 380.45 g/mol, XLogP of 7.62, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 15,19-diazaoctacyclo[17.10.1.02,18.04,16.05,14.07,12.020,25.026,30]triaconta-1(29),2,4(16),5,7,9,11,13,17,20,22,24,26(30),27-tetradecaene is sourced from PubChem (CID 166921790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).