1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaene;ethane

C28H31N — CID 167576917

IUPAC1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaene;ethane
SMILESCC.CC.CC.c1cc2cccc3c2c(c1)c1cccc2c4ccccc4n3c12
InChIInChI=1S/C22H13N.3C2H6/c1-2-12-19-15(8-1)17-10-5-11-18-16-9-3-6-14-7-4-13-20(21(14)16)23(19)22(17)18;3*1-2/h1-13H;3*1-2H3
InChIKeyGQUXKFMFJCFCON-UHFFFAOYSA-N
MW381.56 g/mol
LogP9.07
Rot. Bonds

About 1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaene;ethane

1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaene;ethane (PubChem CID 167576917) has the molecular formula C28H31N and a molecular weight of 381.56 g/mol. Its IUPAC name is 1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaene;ethane.

Molecular Properties

Compound Name1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaene;ethane
PubChem CID167576917
Molecular FormulaC28H31N
Molecular Weight381.56 g/mol
Exact Mass381.25
IUPAC Name1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaene;ethane
SMILESCC.CC.CC.c1cc2cccc3c2c(c1)c1cccc2c4ccccc4n3c12
InChIInChI=1S/C22H13N.3C2H6/c1-2-12-19-15(8-1)17-10-5-11-18-16-9-3-6-14-7-4-13-20(21(14)16)23(19)22(17)18;3*1-2/h1-13H;3*1-2H3
InChIKeyGQUXKFMFJCFCON-UHFFFAOYSA-N
XLogP9.07
TPSA4.41 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.56
LogP ≤ 59.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaene;ethane with MolForge

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Related Compounds

19-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-1,3,5,7,9,11,13,15,17-nonaene
CID 12951299
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
19,28-diazaundecacyclo[26.10.1.18,12.02,27.03,24.06,23.07,20.013,18.029,34.035,39.019,40]tetraconta-1(38),2(27),3(24),4,6(23),7(20),8,10,12(40),13,15,17,21,25,29,31,33,35(39),36-nonadecaene
CID 138507041
25-methyl-20-azaheptacyclo[18.10.1.02,7.08,13.014,19.021,26.027,31]hentriaconta-1(31),2,4,6,8,10,12,14,16,18,21,23,25,27,29-pentadecaene
CID 168811096
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
26-naphthalen-2-yl-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene
CID 170658672
13-pyren-2-yl-1,13-diazaoctacyclo[17.10.1.02,18.04,16.06,14.07,12.023,30.024,29]triaconta-2,4,6(14),7,9,11,15,17,19,21,23(30),24,26,28-tetradecaene
CID 142323872
4,20,32-triazaundecacyclo[18.16.1.14,11.121,25.02,19.03,16.05,10.026,31.033,37.015,39.032,38]nonatriaconta-1(37),2(19),3(16),5,7,9,11(39),12,14,17,21,23,25(38),26,28,30,33,35-octadecaene
CID 171595081
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
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
5-methyl-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 59221908
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

Frequently Asked Questions

What is the IUPAC name of 1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaene;ethane?
The IUPAC name of 1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaene;ethane (CID 167576917) is 1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaene;ethane.
What is the SMILES notation for 1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaene;ethane?
The canonical SMILES for 1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaene;ethane is CC.CC.CC.c1cc2cccc3c2c(c1)c1cccc2c4ccccc4n3c12.
What is the InChIKey of 1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaene;ethane?
The InChIKey is GQUXKFMFJCFCON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13N.3C2H6/c1-2-12-19-15(8-1)17-10-5-11-18-16-9-3-6-14-7-4-13-20(21(14)16)23(19)22(17)18;3*1-2/h1-13H;3*1-2H3.
What are the key properties of 1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaene;ethane?
1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaene;ethane has a molecular weight of 381.56 g/mol, XLogP of 9.07, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaene;ethane is sourced from PubChem (CID 167576917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).