9-azatetracyclo[8.8.0.02,8.012,17]octadeca-1(18),2(8),3,6,10,12,14,16-octaene;ethane

C19H19N — CID 142461107

IUPAC9-azatetracyclo[8.8.0.02,8.012,17]octadeca-1(18),2(8),3,6,10,12,14,16-octaene;ethane
SMILESC1=Cc2[nH]c3cc4ccccc4cc3c2C=CC1.CC
InChIInChI=1S/C17H13N.C2H6/c1-2-8-14-15-10-12-6-4-5-7-13(12)11-17(15)18-16(14)9-3-1;1-2/h2-11,18H,1H2;1-2H3
InChIKeyNMQWZLZKERUADP-UHFFFAOYSA-N
MW261.37 g/mol
LogP5.78
Rot. Bonds

About 9-azatetracyclo[8.8.0.02,8.012,17]octadeca-1(18),2(8),3,6,10,12,14,16-octaene;ethane

9-azatetracyclo[8.8.0.02,8.012,17]octadeca-1(18),2(8),3,6,10,12,14,16-octaene;ethane (PubChem CID 142461107) has the molecular formula C19H19N and a molecular weight of 261.37 g/mol. Its IUPAC name is 9-azatetracyclo[8.8.0.02,8.012,17]octadeca-1(18),2(8),3,6,10,12,14,16-octaene;ethane.

Molecular Properties

Compound Name9-azatetracyclo[8.8.0.02,8.012,17]octadeca-1(18),2(8),3,6,10,12,14,16-octaene;ethane
PubChem CID142461107
Molecular FormulaC19H19N
Molecular Weight261.37 g/mol
Exact Mass261.15
IUPAC Name9-azatetracyclo[8.8.0.02,8.012,17]octadeca-1(18),2(8),3,6,10,12,14,16-octaene;ethane
SMILESC1=Cc2[nH]c3cc4ccccc4cc3c2C=CC1.CC
InChIInChI=1S/C17H13N.C2H6/c1-2-8-14-15-10-12-6-4-5-7-13(12)11-17(15)18-16(14)9-3-1;1-2/h2-11,18H,1H2;1-2H3
InChIKeyNMQWZLZKERUADP-UHFFFAOYSA-N
XLogP5.78
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500261.37
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Related Compounds

4,5-dihydro-3H-benzo[b]carbazole
CID 143022573
6,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10,13-hexaene;ethane
CID 167507275
2-[2-(9-azatetracyclo[8.8.0.02,8.012,17]octadeca-1(18),2(8),3,6,10,12,14,16-octaen-11-yl)phenyl]propan-2-ol
CID 145199002
3-(1H-indol-2-yl)-1,6-dihydrocyclohepta[b]pyrrole
CID 137382557
14-oxa-16-azatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,11(15),12-heptaene
CID 155282228
4,11-dioxa-25-azahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3(12),5,7,9,13,15,17,19,21,23-undecaene
CID 134178969
tetracyclo[9.8.0.03,9.013,18]nonadeca-1(19),2,4,7,9,11,13,15,17-nonaene
CID 143380612
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
4,15,21,32-tetrazaoctacyclo[16.16.0.03,16.05,14.07,12.020,33.022,31.024,29]tetratriaconta-1,3(16),5,7,9,11,13,17,19,22,24,26,28,30,33-pentadecaene
CID 132514224
(18Z,21Z)-14-azapentacyclo[15.5.1.03,15.04,13.07,12]tricosa-1,3(15),4(13),5,7,9,11,16,18,21-decaene;ethane
CID 142461131
ethane;6H-pyrido[4,3-b]carbazole
CID 142896724
ethane;8-methyl-5,8-dihydrocyclohepta[b]indole
CID 142064594

Frequently Asked Questions

What is the IUPAC name of 9-azatetracyclo[8.8.0.02,8.012,17]octadeca-1(18),2(8),3,6,10,12,14,16-octaene;ethane?
The IUPAC name of 9-azatetracyclo[8.8.0.02,8.012,17]octadeca-1(18),2(8),3,6,10,12,14,16-octaene;ethane (CID 142461107) is 9-azatetracyclo[8.8.0.02,8.012,17]octadeca-1(18),2(8),3,6,10,12,14,16-octaene;ethane.
What is the SMILES notation for 9-azatetracyclo[8.8.0.02,8.012,17]octadeca-1(18),2(8),3,6,10,12,14,16-octaene;ethane?
The canonical SMILES for 9-azatetracyclo[8.8.0.02,8.012,17]octadeca-1(18),2(8),3,6,10,12,14,16-octaene;ethane is C1=Cc2[nH]c3cc4ccccc4cc3c2C=CC1.CC.
What is the InChIKey of 9-azatetracyclo[8.8.0.02,8.012,17]octadeca-1(18),2(8),3,6,10,12,14,16-octaene;ethane?
The InChIKey is NMQWZLZKERUADP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N.C2H6/c1-2-8-14-15-10-12-6-4-5-7-13(12)11-17(15)18-16(14)9-3-1;1-2/h2-11,18H,1H2;1-2H3.
What are the key properties of 9-azatetracyclo[8.8.0.02,8.012,17]octadeca-1(18),2(8),3,6,10,12,14,16-octaene;ethane?
9-azatetracyclo[8.8.0.02,8.012,17]octadeca-1(18),2(8),3,6,10,12,14,16-octaene;ethane has a molecular weight of 261.37 g/mol, XLogP of 5.78, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-azatetracyclo[8.8.0.02,8.012,17]octadeca-1(18),2(8),3,6,10,12,14,16-octaene;ethane is sourced from PubChem (CID 142461107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).