ethane;17,26,39-triazadecacyclo[19.18.0.02,18.03,16.04,9.010,15.022,38.025,37.027,36.028,33]nonatriaconta-1(21),2(18),3(16),4,6,8,10,12,14,19,22(38),23,25(37),27(36),28,30,32,34-octadecaene

C38H27N3 — CID 145347824

IUPACethane;17,26,39-triazadecacyclo[19.18.0.02,18.03,16.04,9.010,15.022,38.025,37.027,36.028,33]nonatriaconta-1(21),2(18),3(16),4,6,8,10,12,14,19,22(38),23,25(37),27(36),28,30,32,34-octadecaene
SMILESCC.c1ccc2c(c1)ccc1c2[nH]c2ccc3c4ccc5[nH]c6c7ccccc7c7ccccc7c6c5c4[nH]c3c21
InChIInChI=1S/C36H21N3.C2H6/c1-2-8-20-19(7-1)13-14-27-30-28(37-33(20)27)17-15-25-26-16-18-29-32(36(26)39-34(25)30)31-23-11-5-3-9-21(23)22-10-4-6-12-24(22)35(31)38-29;1-2/h1-18,37-39H;1-2H3
InChIKeyGYOOBUPWYGGAKW-UHFFFAOYSA-N
MW525.66 g/mol
LogP11.08
Rot. Bonds

About ethane;17,26,39-triazadecacyclo[19.18.0.02,18.03,16.04,9.010,15.022,38.025,37.027,36.028,33]nonatriaconta-1(21),2(18),3(16),4,6,8,10,12,14,19,22(38),23,25(37),27(36),28,30,32,34-octadecaene

ethane;17,26,39-triazadecacyclo[19.18.0.02,18.03,16.04,9.010,15.022,38.025,37.027,36.028,33]nonatriaconta-1(21),2(18),3(16),4,6,8,10,12,14,19,22(38),23,25(37),27(36),28,30,32,34-octadecaene (PubChem CID 145347824) has the molecular formula C38H27N3 and a molecular weight of 525.66 g/mol. Its IUPAC name is ethane;17,26,39-triazadecacyclo[19.18.0.02,18.03,16.04,9.010,15.022,38.025,37.027,36.028,33]nonatriaconta-1(21),2(18),3(16),4,6,8,10,12,14,19,22(38),23,25(37),27(36),28,30,32,34-octadecaene.

Molecular Properties

Compound Nameethane;17,26,39-triazadecacyclo[19.18.0.02,18.03,16.04,9.010,15.022,38.025,37.027,36.028,33]nonatriaconta-1(21),2(18),3(16),4,6,8,10,12,14,19,22(38),23,25(37),27(36),28,30,32,34-octadecaene
PubChem CID145347824
Molecular FormulaC38H27N3
Molecular Weight525.66 g/mol
Exact Mass525.22
IUPAC Nameethane;17,26,39-triazadecacyclo[19.18.0.02,18.03,16.04,9.010,15.022,38.025,37.027,36.028,33]nonatriaconta-1(21),2(18),3(16),4,6,8,10,12,14,19,22(38),23,25(37),27(36),28,30,32,34-octadecaene
SMILESCC.c1ccc2c(c1)ccc1c2[nH]c2ccc3c4ccc5[nH]c6c7ccccc7c7ccccc7c6c5c4[nH]c3c21
InChIInChI=1S/C36H21N3.C2H6/c1-2-8-20-19(7-1)13-14-27-30-28(37-33(20)27)17-15-25-26-16-18-29-32(36(26)39-34(25)30)31-23-11-5-3-9-21(23)22-10-4-6-12-24(22)35(31)38-29;1-2/h1-18,37-39H;1-2H3
InChIKeyGYOOBUPWYGGAKW-UHFFFAOYSA-N
XLogP11.08
TPSA47.37 Ų
H-Bond Donors3
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.66
LogP ≤ 511.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze ethane;17,26,39-triazadecacyclo[19.18.0.02,18.03,16.04,9.010,15.022,38.025,37.027,36.028,33]nonatriaconta-1(21),2(18),3(16),4,6,8,10,12,14,19,22(38),23,25(37),27(36),28,30,32,34-octadecaene with MolForge

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Related Compounds

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CID 149000939
9,28-diazaheptacyclo[15.11.0.02,10.03,8.011,16.018,27.021,26]octacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene
CID 137427285
3-azaheptacyclo[15.12.0.02,14.04,13.05,10.018,27.021,26]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25,28-tetradecaene
CID 175582575
9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
CID 123987784
23-azaoctacyclo[16.15.0.02,15.05,14.06,11.021,33.022,30.024,29]tritriaconta-1(18),2(15),3,5(14),6,8,10,12,16,19,21(33),22(30),24,26,28,31-hexadecaene
CID 141416725
7-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaene
CID 126548001
16-azahexacyclo[12.11.0.02,11.05,10.015,23.017,22]pentacosa-1(14),2(11),3,5,7,9,12,15(23),17,19,21,24-dodecaene
CID 86153881
7-phenyl-11H-benzo[a]carbazole
CID 166849770
11H-benzo[a]carbazole;5H-benzo[b]carbazole;7H-benzo[c]carbazole
CID 159182554
8-chloro-7H-benzo[c]carbazole
CID 146616838
18-(10-phenanthren-3-ylanthracen-9-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 144703490
19-phenyl-18,19,24-triazahexacyclo[12.10.0.02,11.05,10.015,23.016,20]tetracosa-1(14),2(11),3,5,7,9,12,15(23),16(20),21-decaene
CID 129183826

Frequently Asked Questions

What is the IUPAC name of ethane;17,26,39-triazadecacyclo[19.18.0.02,18.03,16.04,9.010,15.022,38.025,37.027,36.028,33]nonatriaconta-1(21),2(18),3(16),4,6,8,10,12,14,19,22(38),23,25(37),27(36),28,30,32,34-octadecaene?
The IUPAC name of ethane;17,26,39-triazadecacyclo[19.18.0.02,18.03,16.04,9.010,15.022,38.025,37.027,36.028,33]nonatriaconta-1(21),2(18),3(16),4,6,8,10,12,14,19,22(38),23,25(37),27(36),28,30,32,34-octadecaene (CID 145347824) is ethane;17,26,39-triazadecacyclo[19.18.0.02,18.03,16.04,9.010,15.022,38.025,37.027,36.028,33]nonatriaconta-1(21),2(18),3(16),4,6,8,10,12,14,19,22(38),23,25(37),27(36),28,30,32,34-octadecaene.
What is the SMILES notation for ethane;17,26,39-triazadecacyclo[19.18.0.02,18.03,16.04,9.010,15.022,38.025,37.027,36.028,33]nonatriaconta-1(21),2(18),3(16),4,6,8,10,12,14,19,22(38),23,25(37),27(36),28,30,32,34-octadecaene?
The canonical SMILES for ethane;17,26,39-triazadecacyclo[19.18.0.02,18.03,16.04,9.010,15.022,38.025,37.027,36.028,33]nonatriaconta-1(21),2(18),3(16),4,6,8,10,12,14,19,22(38),23,25(37),27(36),28,30,32,34-octadecaene is CC.c1ccc2c(c1)ccc1c2[nH]c2ccc3c4ccc5[nH]c6c7ccccc7c7ccccc7c6c5c4[nH]c3c21.
What is the InChIKey of ethane;17,26,39-triazadecacyclo[19.18.0.02,18.03,16.04,9.010,15.022,38.025,37.027,36.028,33]nonatriaconta-1(21),2(18),3(16),4,6,8,10,12,14,19,22(38),23,25(37),27(36),28,30,32,34-octadecaene?
The InChIKey is GYOOBUPWYGGAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H21N3.C2H6/c1-2-8-20-19(7-1)13-14-27-30-28(37-33(20)27)17-15-25-26-16-18-29-32(36(26)39-34(25)30)31-23-11-5-3-9-21(23)22-10-4-6-12-24(22)35(31)38-29;1-2/h1-18,37-39H;1-2H3.
What are the key properties of ethane;17,26,39-triazadecacyclo[19.18.0.02,18.03,16.04,9.010,15.022,38.025,37.027,36.028,33]nonatriaconta-1(21),2(18),3(16),4,6,8,10,12,14,19,22(38),23,25(37),27(36),28,30,32,34-octadecaene?
ethane;17,26,39-triazadecacyclo[19.18.0.02,18.03,16.04,9.010,15.022,38.025,37.027,36.028,33]nonatriaconta-1(21),2(18),3(16),4,6,8,10,12,14,19,22(38),23,25(37),27(36),28,30,32,34-octadecaene has a molecular weight of 525.66 g/mol, XLogP of 11.08, 0 rotatable bonds, 3 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;17,26,39-triazadecacyclo[19.18.0.02,18.03,16.04,9.010,15.022,38.025,37.027,36.028,33]nonatriaconta-1(21),2(18),3(16),4,6,8,10,12,14,19,22(38),23,25(37),27(36),28,30,32,34-octadecaene is sourced from PubChem (CID 145347824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).