7-(6-pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaenyl)hexacyclo[12.8.0.02,11.03,8.04,22.016,21]docosa-1(22),2(11),3,5,7,9,12,14,16,18,20-undecaene

C40H20 — CID 142347629

IUPAC7-(6-pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaenyl)hexacyclo[12.8.0.02,11.03,8.04,22.016,21]docosa-1(22),2(11),3,5,7,9,12,14,16,18,20-undecaene
SMILESc1ccc2c3c4c(ccc5ccc6c(-c7ccc8c9c7ccc7ccc%10cccc-8c%10c79)ccc-3c6c54)cc2c1
InChIInChI=1S/C40H20/c1-2-6-26-24(4-1)20-25-11-10-23-13-15-31-28(17-19-33-38(26)37(25)36(23)40(31)33)27-16-18-32-29-7-3-5-21-8-9-22-12-14-30(27)39(32)35(22)34(21)29/h1-20H
InChIKeyZYVRRRSDOZGBBI-UHFFFAOYSA-N
MW500.60 g/mol
LogP11.39
Rot. Bonds1

About 7-(6-pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaenyl)hexacyclo[12.8.0.02,11.03,8.04,22.016,21]docosa-1(22),2(11),3,5,7,9,12,14,16,18,20-undecaene

7-(6-pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaenyl)hexacyclo[12.8.0.02,11.03,8.04,22.016,21]docosa-1(22),2(11),3,5,7,9,12,14,16,18,20-undecaene (PubChem CID 142347629) has the molecular formula C40H20 and a molecular weight of 500.60 g/mol. Its IUPAC name is 7-(6-pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaenyl)hexacyclo[12.8.0.02,11.03,8.04,22.016,21]docosa-1(22),2(11),3,5,7,9,12,14,16,18,20-undecaene.

Molecular Properties

Compound Name7-(6-pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaenyl)hexacyclo[12.8.0.02,11.03,8.04,22.016,21]docosa-1(22),2(11),3,5,7,9,12,14,16,18,20-undecaene
PubChem CID142347629
Molecular FormulaC40H20
Molecular Weight500.60 g/mol
Exact Mass500.16
IUPAC Name7-(6-pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaenyl)hexacyclo[12.8.0.02,11.03,8.04,22.016,21]docosa-1(22),2(11),3,5,7,9,12,14,16,18,20-undecaene
SMILESc1ccc2c3c4c(ccc5ccc6c(-c7ccc8c9c7ccc7ccc%10cccc-8c%10c79)ccc-3c6c54)cc2c1
InChIInChI=1S/C40H20/c1-2-6-26-24(4-1)20-25-11-10-23-13-15-31-28(17-19-33-38(26)37(25)36(23)40(31)33)27-16-18-32-29-7-3-5-21-8-9-22-12-14-30(27)39(32)35(22)34(21)29/h1-20H
InChIKeyZYVRRRSDOZGBBI-UHFFFAOYSA-N
XLogP11.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.60
LogP ≤ 511.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 7-(6-pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaenyl)hexacyclo[12.8.0.02,11.03,8.04,22.016,21]docosa-1(22),2(11),3,5,7,9,12,14,16,18,20-undecaene with MolForge

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Related Compounds

6-[5-(6-pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaenyl)naphthalen-1-yl]pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaene
CID 59845176
coronene;ethane;hexacyclo[12.8.0.02,11.03,8.04,22.016,21]docosa-1(22),2(11),3(8),4,6,9,12,14,16,18,20-undecaene;hexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-1(23),2,4,6,8,10,12,14,16,18(24),19,21-dodecaene;pentacene
CID 159217164
undecacyclo[27.11.1.111,15.02,28.04,26.05,23.08,22.010,20.030,35.037,41.019,42]dotetraconta-1(40),2(28),3,5(23),6,8,10(20),11,13,15(42),16,18,21,24,26,29(41),30,32,34,36,38-henicosaene
CID 163913395
1,5-di(phenanthren-9-yl)pyrene
CID 155759767
6-(7-tert-butylpyren-1-yl)pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaene
CID 59845238
hexacyclo[12.8.0.02,7.03,21.08,13.017,22]docosa-1(14),2(7),3,5,8,10,12,15,17(22),18,20-undecaene
CID 21087955
1-(1,5-dinaphthalen-1-yl-10-pyren-1-ylanthracen-9-yl)pyrene
CID 143933798
benzo[a]pyrene;hexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene;hexacyclo[16.3.1.02,7.08,21.011,20.014,19]docosa-1(22),2,4,6,8(21),9,11(20),12,14(19),15,17-undecaene;naphtho[1,2-b]phenanthrene
CID 165012691
4-(6-pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaenyl)quinoline
CID 59845165
1-(4-fluoranthen-1-ylnaphthalen-1-yl)fluoranthene
CID 139892613
1-pyren-4-ylpyrene
CID 71343129
benzo[a]pyrene;fluoranthene;naphthalene;phenanthrene;pyrene
CID 159525445

Frequently Asked Questions

What is the IUPAC name of 7-(6-pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaenyl)hexacyclo[12.8.0.02,11.03,8.04,22.016,21]docosa-1(22),2(11),3,5,7,9,12,14,16,18,20-undecaene?
The IUPAC name of 7-(6-pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaenyl)hexacyclo[12.8.0.02,11.03,8.04,22.016,21]docosa-1(22),2(11),3,5,7,9,12,14,16,18,20-undecaene (CID 142347629) is 7-(6-pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaenyl)hexacyclo[12.8.0.02,11.03,8.04,22.016,21]docosa-1(22),2(11),3,5,7,9,12,14,16,18,20-undecaene.
What is the SMILES notation for 7-(6-pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaenyl)hexacyclo[12.8.0.02,11.03,8.04,22.016,21]docosa-1(22),2(11),3,5,7,9,12,14,16,18,20-undecaene?
The canonical SMILES for 7-(6-pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaenyl)hexacyclo[12.8.0.02,11.03,8.04,22.016,21]docosa-1(22),2(11),3,5,7,9,12,14,16,18,20-undecaene is c1ccc2c3c4c(ccc5ccc6c(-c7ccc8c9c7ccc7ccc%10cccc-8c%10c79)ccc-3c6c54)cc2c1.
What is the InChIKey of 7-(6-pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaenyl)hexacyclo[12.8.0.02,11.03,8.04,22.016,21]docosa-1(22),2(11),3,5,7,9,12,14,16,18,20-undecaene?
The InChIKey is ZYVRRRSDOZGBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H20/c1-2-6-26-24(4-1)20-25-11-10-23-13-15-31-28(17-19-33-38(26)37(25)36(23)40(31)33)27-16-18-32-29-7-3-5-21-8-9-22-12-14-30(27)39(32)35(22)34(21)29/h1-20H.
What are the key properties of 7-(6-pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaenyl)hexacyclo[12.8.0.02,11.03,8.04,22.016,21]docosa-1(22),2(11),3,5,7,9,12,14,16,18,20-undecaene?
7-(6-pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaenyl)hexacyclo[12.8.0.02,11.03,8.04,22.016,21]docosa-1(22),2(11),3,5,7,9,12,14,16,18,20-undecaene has a molecular weight of 500.60 g/mol, XLogP of 11.39, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(6-pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaenyl)hexacyclo[12.8.0.02,11.03,8.04,22.016,21]docosa-1(22),2(11),3,5,7,9,12,14,16,18,20-undecaene is sourced from PubChem (CID 142347629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).