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

C38H40 — CID 11060113

IUPACheptacyclo[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
SMILESc1cc2c3cc1CCCCCCc1ccc4c(c1)Cc1cc(ccc1-4)CCCCCCc1ccc-2c(c1)C3
InChIInChI=1S/C38H40/c1-2-6-10-28-14-18-36-32(22-28)26-34-24-30(16-20-38(34)36)12-8-4-3-7-11-29-15-19-37-33(23-29)25-31-21-27(9-5-1)13-17-35(31)37/h13-24H,1-12,25-26H2
InChIKeyYFSDGBHXDQJRAO-UHFFFAOYSA-N
MW496.74 g/mol
LogP9.83
Rot. Bonds

About 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

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 (PubChem CID 11060113) has the molecular formula C38H40 and a molecular weight of 496.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameheptacyclo[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
PubChem CID11060113
Molecular FormulaC38H40
Molecular Weight496.74 g/mol
Exact Mass496.31
IUPAC Nameheptacyclo[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
SMILESc1cc2c3cc1CCCCCCc1ccc4c(c1)Cc1cc(ccc1-4)CCCCCCc1ccc-2c(c1)C3
InChIInChI=1S/C38H40/c1-2-6-10-28-14-18-36-32(22-28)26-34-24-30(16-20-38(34)36)12-8-4-3-7-11-29-15-19-37-33(23-29)25-31-21-27(9-5-1)13-17-35(31)37/h13-24H,1-12,25-26H2
InChIKeyYFSDGBHXDQJRAO-UHFFFAOYSA-N
XLogP9.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.74
LogP ≤ 59.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 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 with MolForge

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Related Compounds

tetracyclo[14.13.9.13,28.013,18]nonatriaconta-1,3(39),13(18),14,16,28-hexaene
CID 134982379
tetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,9,12,14,16-hexaene
CID 90965894
tetracyclo[9.9.5.13,19.19,13]heptacosa-1(20),2,9,11,13(27),19(26)-hexaene
CID 134981771
tetracyclo[12.12.8.13,25.112,16]hexatriaconta-1(26),2,12,14,16(36),25(35)-hexaene
CID 134982376
tricyclo[11.4.0.02,7]heptadeca-1(13),2(7),3,5,14,16-hexaene-5,15-dithiol
CID 102172596
9H-fluorene-2,7-diamine
CID 10679
6,17,23,34-tetramethoxypentacyclo[29.3.1.15,9.114,18.122,26]octatriaconta-1(34),5,7,9(38),14(37),15,17,22,24,26(36),31(35),32-dodecaene
CID 11802005
9H-fluorene-2,7-diamine;tetrahydrochloride
CID 140751459
methyl bicyclo[6.2.2]dodeca-1(10),8,11-triene-9-carboxylate
CID 13082513
dimethyl tricyclo[16.2.2.28,11]tetracosa-1(20),8,10,18,21,23-hexaene-9,19-dicarboxylate
CID 44725366
methyl bicyclo[8.2.2]tetradeca-1(12),10,13-triene-11-carboxylate
CID 14957120
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1cc2c3cc1CCCCCCc1ccc4c(c1)Cc1cc(ccc1-4)CCCCCCc1ccc-2c(c1)C3.
What is the InChIKey of 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?
The InChIKey is YFSDGBHXDQJRAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40/c1-2-6-10-28-14-18-36-32(22-28)26-34-24-30(16-20-38(34)36)12-8-4-3-7-11-29-15-19-37-33(23-29)25-31-21-27(9-5-1)13-17-35(31)37/h13-24H,1-12,25-26H2.
What are the key properties of 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?
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 has a molecular weight of 496.74 g/mol, XLogP of 9.83, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11060113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).