pentacyclo[13.2.2.29,12.02,8.04,6]henicosa-1(17),2(8),3,6,9(21),10,12(20),15,18-nonaene

C21H16 — CID 15419867

IUPACpentacyclo[13.2.2.29,12.02,8.04,6]henicosa-1(17),2(8),3,6,9(21),10,12(20),15,18-nonaene
SMILESc1cc2ccc1CCc1ccc(cc1)-c1cc3c(cc1-2)C3
InChIInChI=1S/C21H16/c1-2-15-5-9-17(10-6-15)21-13-19-11-18(19)12-20(21)16-7-3-14(1)4-8-16/h3-10,12-13H,1-2,11H2
InChIKeyCRJJLLWOWWBFLU-UHFFFAOYSA-N
MW268.36 g/mol
LogP5.02
Rot. Bonds

About pentacyclo[13.2.2.29,12.02,8.04,6]henicosa-1(17),2(8),3,6,9(21),10,12(20),15,18-nonaene

pentacyclo[13.2.2.29,12.02,8.04,6]henicosa-1(17),2(8),3,6,9(21),10,12(20),15,18-nonaene (PubChem CID 15419867) has the molecular formula C21H16 and a molecular weight of 268.36 g/mol. Its IUPAC name is pentacyclo[13.2.2.29,12.02,8.04,6]henicosa-1(17),2(8),3,6,9(21),10,12(20),15,18-nonaene.

Molecular Properties

Compound Namepentacyclo[13.2.2.29,12.02,8.04,6]henicosa-1(17),2(8),3,6,9(21),10,12(20),15,18-nonaene
PubChem CID15419867
Molecular FormulaC21H16
Molecular Weight268.36 g/mol
Exact Mass268.13
IUPAC Namepentacyclo[13.2.2.29,12.02,8.04,6]henicosa-1(17),2(8),3,6,9(21),10,12(20),15,18-nonaene
SMILESc1cc2ccc1CCc1ccc(cc1)-c1cc3c(cc1-2)C3
InChIInChI=1S/C21H16/c1-2-15-5-9-17(10-6-15)21-13-19-11-18(19)12-20(21)16-7-3-14(1)4-8-16/h3-10,12-13H,1-2,11H2
InChIKeyCRJJLLWOWWBFLU-UHFFFAOYSA-N
XLogP5.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.36
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

heptacyclo[28.2.2.28,11.214,17.224,27.02,7.018,23]tetraconta-1(32),2,4,6,8(40),9,11(39),14(38),15,17(37),18,20,22,24,26,30,33,35-octadecaene
CID 2751912
4,5-dimethyltetracyclo[13.2.2.28,11.02,7]henicosa-1(17),2(7),3,5,8(21),9,11(20),15,18-nonaene
CID 626917
nonacyclo[32.2.2.29,12.216,19.227,30.02,26.04,24.06,22.08,20]tetratetraconta-1(36),2,4(24),6(22),7,9,11,16(42),17,19(41),20,25,27(40),28,30(39),34,37,43-octadecaene-5,23-dione
CID 636069
lithium;hydride;tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene
CID 173181322
tetracyclo[16.2.2.28,11.02,7]tetracosa-1(20),2,4,6,8(24),9,11(23),18,21-nonaene
CID 15620080
heptacyclo[29.3.1.13,7.114,18.120,24.04,34.017,21]octatriaconta-1(34),3,5,7(38),14(37),15,17,20,22,24(36),31(35),32-dodecaene
CID 11060113
2-(2,6,7-triphenyl-9H-fluoren-3-yl)dibenzofuran
CID 158711757
14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2,4,6,10(29),11,13(28),15,17,19(27),22,25-dodecaene
CID 24860516
dimethyl tetracyclo[13.2.2.28,11.02,7]henicosa-1(17),2,4,6,8(21),9,11(20),15,18-nonaene-4,5-dicarboxylate
CID 633563
6,7-bis(4-tert-butylphenyl)-15,16-dimethylidenetetracyclo[10.2.2.02,11.04,9]hexadeca-2(11),4,6,8,13-pentaene
CID 102519254
pentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,8,13,18-hexaene
CID 145429604
3,16-dithiaheptacyclo[16.8.2.25,14.28,11.221,24.02,17.04,15]tetratriaconta-1,4,8,10,14,17,21,23,27,29,31,33-dodecaene
CID 101182324

Frequently Asked Questions

What is the IUPAC name of pentacyclo[13.2.2.29,12.02,8.04,6]henicosa-1(17),2(8),3,6,9(21),10,12(20),15,18-nonaene?
The IUPAC name of pentacyclo[13.2.2.29,12.02,8.04,6]henicosa-1(17),2(8),3,6,9(21),10,12(20),15,18-nonaene (CID 15419867) is pentacyclo[13.2.2.29,12.02,8.04,6]henicosa-1(17),2(8),3,6,9(21),10,12(20),15,18-nonaene.
What is the SMILES notation for pentacyclo[13.2.2.29,12.02,8.04,6]henicosa-1(17),2(8),3,6,9(21),10,12(20),15,18-nonaene?
The canonical SMILES for pentacyclo[13.2.2.29,12.02,8.04,6]henicosa-1(17),2(8),3,6,9(21),10,12(20),15,18-nonaene is c1cc2ccc1CCc1ccc(cc1)-c1cc3c(cc1-2)C3.
What is the InChIKey of pentacyclo[13.2.2.29,12.02,8.04,6]henicosa-1(17),2(8),3,6,9(21),10,12(20),15,18-nonaene?
The InChIKey is CRJJLLWOWWBFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16/c1-2-15-5-9-17(10-6-15)21-13-19-11-18(19)12-20(21)16-7-3-14(1)4-8-16/h3-10,12-13H,1-2,11H2.
What are the key properties of pentacyclo[13.2.2.29,12.02,8.04,6]henicosa-1(17),2(8),3,6,9(21),10,12(20),15,18-nonaene?
pentacyclo[13.2.2.29,12.02,8.04,6]henicosa-1(17),2(8),3,6,9(21),10,12(20),15,18-nonaene has a molecular weight of 268.36 g/mol, XLogP of 5.02, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for pentacyclo[13.2.2.29,12.02,8.04,6]henicosa-1(17),2(8),3,6,9(21),10,12(20),15,18-nonaene is sourced from PubChem (CID 15419867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).