undecacyclo[28.6.2.29,12.02,25.03,23.05,21.07,20.010,19.011,16.027,37.034,38]tetraconta-1(37),2(25),3(23),4,7(20),8,10(19),11,13,15,17,21,26,28,30(38),31,33,35,39-nonadecaene

C40H22 — CID 123971114

IUPACundecacyclo[28.6.2.29,12.02,25.03,23.05,21.07,20.010,19.011,16.027,37.034,38]tetraconta-1(37),2(25),3(23),4,7(20),8,10(19),11,13,15,17,21,26,28,30(38),31,33,35,39-nonadecaene
SMILESc1cc2ccc3cc4c(c5ccc(c1)c2c35)-c1cc2c(cc1C4)-c1c(cc3ccc4cccc5ccc1c3c45)C2
InChIInChI=1S/C40H22/c1-3-21-7-9-25-15-29-17-27-20-34-28(19-33(27)37(29)31-13-11-23(5-1)35(21)39(25)31)18-30-16-26-10-8-22-4-2-6-24-12-14-32(38(30)34)40(26)36(22)24/h1-16,19-20H,17-18H2
InChIKeyDJDHKPXLLUNAOY-UHFFFAOYSA-N
MW502.62 g/mol
LogP10.62
Rot. Bonds

About undecacyclo[28.6.2.29,12.02,25.03,23.05,21.07,20.010,19.011,16.027,37.034,38]tetraconta-1(37),2(25),3(23),4,7(20),8,10(19),11,13,15,17,21,26,28,30(38),31,33,35,39-nonadecaene

undecacyclo[28.6.2.29,12.02,25.03,23.05,21.07,20.010,19.011,16.027,37.034,38]tetraconta-1(37),2(25),3(23),4,7(20),8,10(19),11,13,15,17,21,26,28,30(38),31,33,35,39-nonadecaene (PubChem CID 123971114) has the molecular formula C40H22 and a molecular weight of 502.62 g/mol. Its IUPAC name is undecacyclo[28.6.2.29,12.02,25.03,23.05,21.07,20.010,19.011,16.027,37.034,38]tetraconta-1(37),2(25),3(23),4,7(20),8,10(19),11,13,15,17,21,26,28,30(38),31,33,35,39-nonadecaene.

Molecular Properties

Compound Nameundecacyclo[28.6.2.29,12.02,25.03,23.05,21.07,20.010,19.011,16.027,37.034,38]tetraconta-1(37),2(25),3(23),4,7(20),8,10(19),11,13,15,17,21,26,28,30(38),31,33,35,39-nonadecaene
PubChem CID123971114
Molecular FormulaC40H22
Molecular Weight502.62 g/mol
Exact Mass502.17
IUPAC Nameundecacyclo[28.6.2.29,12.02,25.03,23.05,21.07,20.010,19.011,16.027,37.034,38]tetraconta-1(37),2(25),3(23),4,7(20),8,10(19),11,13,15,17,21,26,28,30(38),31,33,35,39-nonadecaene
SMILESc1cc2ccc3cc4c(c5ccc(c1)c2c35)-c1cc2c(cc1C4)-c1c(cc3ccc4cccc5ccc1c3c45)C2
InChIInChI=1S/C40H22/c1-3-21-7-9-25-15-29-17-27-20-34-28(19-33(27)37(29)31-13-11-23(5-1)35(21)39(25)31)18-30-16-26-10-8-22-4-2-6-24-12-14-32(38(30)34)40(26)36(22)24/h1-16,19-20H,17-18H2
InChIKeyDJDHKPXLLUNAOY-UHFFFAOYSA-N
XLogP10.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.62
LogP ≤ 510.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze undecacyclo[28.6.2.29,12.02,25.03,23.05,21.07,20.010,19.011,16.027,37.034,38]tetraconta-1(37),2(25),3(23),4,7(20),8,10(19),11,13,15,17,21,26,28,30(38),31,33,35,39-nonadecaene with MolForge

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Related Compounds

decacyclo[28.6.2.02,25.04,24.05,17.07,16.09,14.018,23.027,37.034,38]octatriaconta-1(37),2(25),4(24),5(17),7,9,11,13,15,18,20,22,26,28,30(38),31,33,35-octadecaene;decacyclo[28.6.2.02,25.04,24.05,17.07,16.010,15.018,23.027,37.034,38]octatriaconta-1(37),2(25),4(24),5(17),7(16),8,10,12,14,18,20,22,26,28,30(38),31,33,35-octadecaene;nonacyclo[24.6.2.02,21.04,20.06,18.07,16.09,14.023,33.030,34]tetratriaconta-1(33),2(21),4(20),5,7,9,11,13,15,18,22,24,26(34),27,29,31-hexadecaene;undecacyclo[28.6.2.28,11.02,25.03,23.06,22.07,20.09,18.010,15.027,37.034,38]tetraconta-1(37),2(25),3(23),4,6(22),7(20),8,10(15),11,13,16,18,26,28,30(38),31,33,35,39-nonadecaene;undecacyclo[28.6.2.29,12.02,25.03,23.05,21.07,20.010,19.011,16.027,37.034,38]tetraconta-1(37),2(25),3(23),4,7(20),8,10(19),11,13,15,17,21,26,28,30(38),31,33,35,39-nonadecaene;undecacyclo[28.6.2.29,12.02,25.04,24.06,22.07,20.010,19.011,16.027,37.034,38]tetraconta-1(37),2(25),4,6(22),7(20),8,10(19),11,13,15,17,23,26,28,30(38),31,33,35,39-nonadecaene
CID 161069836
1-pyren-4-ylpyrene
CID 71343129
(3Z)-5-methylidenehepta-1,3,6-triene;(2Z,4Z,8E)-8-methyl-6-methylidenedeca-2,4,8-triene;undecacyclo[28.6.2.28,11.02,25.03,23.05,21.07,20.09,18.010,15.027,37.034,38]tetraconta-1(37),2(25),3,5(21),7(20),8,10(15),11,13,16,18,22,26,28,30(38),31,33,35,39-nonadecaene
CID 165401459
9,9-dimethylhexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaene
CID 58219949
1,8-di(pyren-1-yl)pyrene
CID 58915622
decacyclo[28.6.2.02,25.03,23.05,21.07,20.08,13.014,19.027,37.034,38]octatriaconta-1(37),2(25),3,5(21),7(20),8,10,12,14,16,18,22,26,28,30(38),31,33,35-octadecaene;(2Z,5Z)-4-methylidenehepta-2,5-diene;(4E)-1-[(Z)-prop-1-enyl]-4-(2,3,4-trimethylidenehex-5-enylidene)cyclopentene
CID 165401559
4,5-dimethylpentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),4,7,9,11(19),12,14,16-nonaene
CID 58161561
undecacyclo[22.18.0.03,22.04,20.06,18.08,17.011,16.025,41.028,40.029,38.030,35]dotetraconta-1(24),2,4(20),5,8(17),9,11,13,15,18,22,25(41),26,28(40),29(38),30,32,34,36-nonadecaene
CID 159117646
1-[7-(9,9-dimethyl-7-pyren-1-ylfluoren-2-yl)-9H-fluoren-2-yl]pyrene
CID 143594233
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
CID 172997689
13,14-dimethylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8(17),9,11(16),13,15(19)-nonaene
CID 177091322
1-(1,5-dinaphthalen-1-yl-10-pyren-1-ylanthracen-9-yl)pyrene
CID 143933798

Frequently Asked Questions

What is the IUPAC name of undecacyclo[28.6.2.29,12.02,25.03,23.05,21.07,20.010,19.011,16.027,37.034,38]tetraconta-1(37),2(25),3(23),4,7(20),8,10(19),11,13,15,17,21,26,28,30(38),31,33,35,39-nonadecaene?
The IUPAC name of undecacyclo[28.6.2.29,12.02,25.03,23.05,21.07,20.010,19.011,16.027,37.034,38]tetraconta-1(37),2(25),3(23),4,7(20),8,10(19),11,13,15,17,21,26,28,30(38),31,33,35,39-nonadecaene (CID 123971114) is undecacyclo[28.6.2.29,12.02,25.03,23.05,21.07,20.010,19.011,16.027,37.034,38]tetraconta-1(37),2(25),3(23),4,7(20),8,10(19),11,13,15,17,21,26,28,30(38),31,33,35,39-nonadecaene.
What is the SMILES notation for undecacyclo[28.6.2.29,12.02,25.03,23.05,21.07,20.010,19.011,16.027,37.034,38]tetraconta-1(37),2(25),3(23),4,7(20),8,10(19),11,13,15,17,21,26,28,30(38),31,33,35,39-nonadecaene?
The canonical SMILES for undecacyclo[28.6.2.29,12.02,25.03,23.05,21.07,20.010,19.011,16.027,37.034,38]tetraconta-1(37),2(25),3(23),4,7(20),8,10(19),11,13,15,17,21,26,28,30(38),31,33,35,39-nonadecaene is c1cc2ccc3cc4c(c5ccc(c1)c2c35)-c1cc2c(cc1C4)-c1c(cc3ccc4cccc5ccc1c3c45)C2.
What is the InChIKey of undecacyclo[28.6.2.29,12.02,25.03,23.05,21.07,20.010,19.011,16.027,37.034,38]tetraconta-1(37),2(25),3(23),4,7(20),8,10(19),11,13,15,17,21,26,28,30(38),31,33,35,39-nonadecaene?
The InChIKey is DJDHKPXLLUNAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H22/c1-3-21-7-9-25-15-29-17-27-20-34-28(19-33(27)37(29)31-13-11-23(5-1)35(21)39(25)31)18-30-16-26-10-8-22-4-2-6-24-12-14-32(38(30)34)40(26)36(22)24/h1-16,19-20H,17-18H2.
What are the key properties of undecacyclo[28.6.2.29,12.02,25.03,23.05,21.07,20.010,19.011,16.027,37.034,38]tetraconta-1(37),2(25),3(23),4,7(20),8,10(19),11,13,15,17,21,26,28,30(38),31,33,35,39-nonadecaene?
undecacyclo[28.6.2.29,12.02,25.03,23.05,21.07,20.010,19.011,16.027,37.034,38]tetraconta-1(37),2(25),3(23),4,7(20),8,10(19),11,13,15,17,21,26,28,30(38),31,33,35,39-nonadecaene has a molecular weight of 502.62 g/mol, XLogP of 10.62, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for undecacyclo[28.6.2.29,12.02,25.03,23.05,21.07,20.010,19.011,16.027,37.034,38]tetraconta-1(37),2(25),3(23),4,7(20),8,10(19),11,13,15,17,21,26,28,30(38),31,33,35,39-nonadecaene is sourced from PubChem (CID 123971114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).