ethane;undecacyclo[31.3.1.121,25.03,23.04,12.05,10.013,22.014,19.024,36.027,35.029,34]octatriaconta-1,3,5,7,9,12,14,16,18,21,23,25(38),26,29(34),30,32,35-heptadecaene

C44H40 — CID 162171230

IUPACethane;undecacyclo[31.3.1.121,25.03,23.04,12.05,10.013,22.014,19.024,36.027,35.029,34]octatriaconta-1,3,5,7,9,12,14,16,18,21,23,25(38),26,29(34),30,32,35-heptadecaene
SMILESCC.CC.CC.c1ccc2c(c1)Cc1c-2c2cc3c4c5c(cc6cc7c(c1-c1ccccc1C7)c2c64)Cc1cccc(c1-5)C3
InChIInChI=1S/C38H22.3C2H6/c1-4-11-28-19(6-1)12-23-15-25-16-24-13-21-8-5-9-22-14-26-18-30-36-27-10-3-2-7-20(27)17-29(36)37(28)35(23)38(30)34(25)33(26)32(24)31(21)22;3*1-2/h1-11,15-16,18H,12-14,17H2;3*1-2H3
InChIKeyZNUWXEKPBFOFSI-UHFFFAOYSA-N
MW568.80 g/mol
LogP12.28
Rot. Bonds

About ethane;undecacyclo[31.3.1.121,25.03,23.04,12.05,10.013,22.014,19.024,36.027,35.029,34]octatriaconta-1,3,5,7,9,12,14,16,18,21,23,25(38),26,29(34),30,32,35-heptadecaene

ethane;undecacyclo[31.3.1.121,25.03,23.04,12.05,10.013,22.014,19.024,36.027,35.029,34]octatriaconta-1,3,5,7,9,12,14,16,18,21,23,25(38),26,29(34),30,32,35-heptadecaene (PubChem CID 162171230) has the molecular formula C44H40 and a molecular weight of 568.80 g/mol. Its IUPAC name is ethane;undecacyclo[31.3.1.121,25.03,23.04,12.05,10.013,22.014,19.024,36.027,35.029,34]octatriaconta-1,3,5,7,9,12,14,16,18,21,23,25(38),26,29(34),30,32,35-heptadecaene.

Molecular Properties

Compound Nameethane;undecacyclo[31.3.1.121,25.03,23.04,12.05,10.013,22.014,19.024,36.027,35.029,34]octatriaconta-1,3,5,7,9,12,14,16,18,21,23,25(38),26,29(34),30,32,35-heptadecaene
PubChem CID162171230
Molecular FormulaC44H40
Molecular Weight568.80 g/mol
Exact Mass568.31
IUPAC Nameethane;undecacyclo[31.3.1.121,25.03,23.04,12.05,10.013,22.014,19.024,36.027,35.029,34]octatriaconta-1,3,5,7,9,12,14,16,18,21,23,25(38),26,29(34),30,32,35-heptadecaene
SMILESCC.CC.CC.c1ccc2c(c1)Cc1c-2c2cc3c4c5c(cc6cc7c(c1-c1ccccc1C7)c2c64)Cc1cccc(c1-5)C3
InChIInChI=1S/C38H22.3C2H6/c1-4-11-28-19(6-1)12-23-15-25-16-24-13-21-8-5-9-22-14-26-18-30-36-27-10-3-2-7-20(27)17-29(36)37(28)35(23)38(30)34(25)33(26)32(24)31(21)22;3*1-2/h1-11,15-16,18H,12-14,17H2;3*1-2H3
InChIKeyZNUWXEKPBFOFSI-UHFFFAOYSA-N
XLogP12.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.80
LogP ≤ 512.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze ethane;undecacyclo[31.3.1.121,25.03,23.04,12.05,10.013,22.014,19.024,36.027,35.029,34]octatriaconta-1,3,5,7,9,12,14,16,18,21,23,25(38),26,29(34),30,32,35-heptadecaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

decacyclo[28.12.0.02,15.03,8.09,14.016,29.017,22.023,28.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41-henicosaene;decacyclo[24.7.1.14,8.115,19.02,25.03,13.014,24.030,34.012,36.023,35]hexatriaconta-1(33),2,4,6,8(36),9,11,13,15,17,19(35),20,22,24,26,28,30(34),31-octadecaene;heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene;hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1,3(8),4,6,9,11,13,15,17(21),18,20(22)-undecaene;octacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(26),2,4,6,8,10(28),11,13,15,17,19(27),20,22,24-tetradecaene
CID 159238054
ethane;2-(9H-fluoren-4-yl)-4,6-dimethyl-1,3,5-triazine
CID 165000125
bis(7,12-dihydroindeno[1,2-a]fluorene);bis(11,12-dihydroindeno[2,1-a]fluorene);bis(10,12-dihydroindeno[2,1-b]fluorene);ethane
CID 160769436
chloromethane;ethane;bis(heptacyclo[18.4.1.02,7.09,24.011,23.014,22.016,21]pentacosa-1(24),2,4,6,8,11(23),12,14(22),16(21),17,19-undecaene);23-methylhexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 163537806
octacyclo[20.7.1.02,21.03,11.04,9.012,20.014,19.026,30]triaconta-1(29),2,4,6,8,11,14,16,18,20,22,24,26(30),27-tetradecaene
CID 86174446
1-boraundecacyclo[20.16.1.12,6.123,34.07,15.08,13.018,39.025,33.027,32.017,41.038,40]hentetraconta-2(41),3,5,7(15),8,10,12,16,18(39),19,21,23,25(33),27,29,31,34,36,38(40)-nonadecaene;1-boraundecacyclo[20.16.1.12,6.123,34.07,15.09,14.018,39.025,33.026,31.017,41.038,40]hentetraconta-2(41),3,5,7(15),9,11,13,16,18(39),19,21,23,25(33),26,28,30,34,36,38(40)-nonadecaene;1-boraundecacyclo[20.16.1.12,13.123,27.04,12.05,10.018,39.028,36.030,35.017,41.038,40]hentetraconta-2,4(12),5,7,9,13(41),14,16,18(39),19,21,23,25,27(40),28(36),30,32,34,37-nonadecaene;1-boraundecacyclo[20.16.1.12,13.123,27.04,12.06,11.018,39.028,36.029,34.017,41.038,40]hentetraconta-2,4(12),6,8,10,13(41),14,16,18(39),19,21,23,25,27(40),28(36),29,31,33,37-nonadecaene;ethane
CID 158675570
14,31-dimethylnonacyclo[18.14.0.03,18.04,16.05,13.06,11.021,33.022,30.024,29]tetratriaconta-1(20),2,4(16),5(13),6,8,10,14,18,21(33),22(30),24,26,28,31-pentadecaene
CID 158378580
ethane;hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,24-dodecaene
CID 160763232
1-(9H-fluoren-1-yl)-9H-fluorene
CID 19077838
pentakis(9,10-diethylanthracene);hexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3,5,7,11,14(22),15,17,19,23-undecaene;hexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16,18,20,23-undecaene;hexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;hexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;hexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
CID 158023479
3,6,25,28-tetraphenylheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(28),2,4(12),5(10),6,8,13,15,17,19(27),21(26),22,24-tridecaene
CID 101360093
2,4-difluoro-9H-fluorene
CID 19773988

Frequently Asked Questions

What is the IUPAC name of ethane;undecacyclo[31.3.1.121,25.03,23.04,12.05,10.013,22.014,19.024,36.027,35.029,34]octatriaconta-1,3,5,7,9,12,14,16,18,21,23,25(38),26,29(34),30,32,35-heptadecaene?
The IUPAC name of ethane;undecacyclo[31.3.1.121,25.03,23.04,12.05,10.013,22.014,19.024,36.027,35.029,34]octatriaconta-1,3,5,7,9,12,14,16,18,21,23,25(38),26,29(34),30,32,35-heptadecaene (CID 162171230) is ethane;undecacyclo[31.3.1.121,25.03,23.04,12.05,10.013,22.014,19.024,36.027,35.029,34]octatriaconta-1,3,5,7,9,12,14,16,18,21,23,25(38),26,29(34),30,32,35-heptadecaene.
What is the SMILES notation for ethane;undecacyclo[31.3.1.121,25.03,23.04,12.05,10.013,22.014,19.024,36.027,35.029,34]octatriaconta-1,3,5,7,9,12,14,16,18,21,23,25(38),26,29(34),30,32,35-heptadecaene?
The canonical SMILES for ethane;undecacyclo[31.3.1.121,25.03,23.04,12.05,10.013,22.014,19.024,36.027,35.029,34]octatriaconta-1,3,5,7,9,12,14,16,18,21,23,25(38),26,29(34),30,32,35-heptadecaene is CC.CC.CC.c1ccc2c(c1)Cc1c-2c2cc3c4c5c(cc6cc7c(c1-c1ccccc1C7)c2c64)Cc1cccc(c1-5)C3.
What is the InChIKey of ethane;undecacyclo[31.3.1.121,25.03,23.04,12.05,10.013,22.014,19.024,36.027,35.029,34]octatriaconta-1,3,5,7,9,12,14,16,18,21,23,25(38),26,29(34),30,32,35-heptadecaene?
The InChIKey is ZNUWXEKPBFOFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22.3C2H6/c1-4-11-28-19(6-1)12-23-15-25-16-24-13-21-8-5-9-22-14-26-18-30-36-27-10-3-2-7-20(27)17-29(36)37(28)35(23)38(30)34(25)33(26)32(24)31(21)22;3*1-2/h1-11,15-16,18H,12-14,17H2;3*1-2H3.
What are the key properties of ethane;undecacyclo[31.3.1.121,25.03,23.04,12.05,10.013,22.014,19.024,36.027,35.029,34]octatriaconta-1,3,5,7,9,12,14,16,18,21,23,25(38),26,29(34),30,32,35-heptadecaene?
ethane;undecacyclo[31.3.1.121,25.03,23.04,12.05,10.013,22.014,19.024,36.027,35.029,34]octatriaconta-1,3,5,7,9,12,14,16,18,21,23,25(38),26,29(34),30,32,35-heptadecaene has a molecular weight of 568.80 g/mol, XLogP of 12.28, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;undecacyclo[31.3.1.121,25.03,23.04,12.05,10.013,22.014,19.024,36.027,35.029,34]octatriaconta-1,3,5,7,9,12,14,16,18,21,23,25(38),26,29(34),30,32,35-heptadecaene is sourced from PubChem (CID 162171230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).