dodecacyclo[29.12.4.42,15.116,20.121,25.126,30.06,11.034,46.035,40.041,45.05,53.012,52]tetrapentaconta-1(44),2(54),3,5(53),6,8,10,12(52),13,15(51),16,18,20(50),21(49),22,24,26(48),27,29,31(47),32,34(46),35,37,39,41(45),42-heptacosaene

C54H32 — CID 140743025

IUPACdodecacyclo[29.12.4.42,15.116,20.121,25.126,30.06,11.034,46.035,40.041,45.05,53.012,52]tetrapentaconta-1(44),2(54),3,5(53),6,8,10,12(52),13,15(51),16,18,20(50),21(49),22,24,26(48),27,29,31(47),32,34(46),35,37,39,41(45),42-heptacosaene
SMILESc1cc2cc(c1)c1cccc(c1)c1ccc3c4ccccc4c4ccc(cc4c3c1)c1ccc3c4ccccc4c4ccc(cc4c3c1)c1cccc2c1
InChIInChI=1S/C54H32/c1-3-16-45-43(14-1)47-22-18-39-29-51(47)53-31-41(20-24-49(45)53)42-21-25-50-46-17-4-2-15-44(46)48-23-19-40(30-52(48)54(50)32-42)38-13-7-11-36(28-38)34-9-5-8-33(26-34)35-10-6-12-37(39)27-35/h1-32H
InChIKeyCWYVAACHYDGEAB-UHFFFAOYSA-N
MW680.85 g/mol
LogP15.50
Rot. Bonds

About dodecacyclo[29.12.4.42,15.116,20.121,25.126,30.06,11.034,46.035,40.041,45.05,53.012,52]tetrapentaconta-1(44),2(54),3,5(53),6,8,10,12(52),13,15(51),16,18,20(50),21(49),22,24,26(48),27,29,31(47),32,34(46),35,37,39,41(45),42-heptacosaene

dodecacyclo[29.12.4.42,15.116,20.121,25.126,30.06,11.034,46.035,40.041,45.05,53.012,52]tetrapentaconta-1(44),2(54),3,5(53),6,8,10,12(52),13,15(51),16,18,20(50),21(49),22,24,26(48),27,29,31(47),32,34(46),35,37,39,41(45),42-heptacosaene (PubChem CID 140743025) has the molecular formula C54H32 and a molecular weight of 680.85 g/mol. Its IUPAC name is dodecacyclo[29.12.4.42,15.116,20.121,25.126,30.06,11.034,46.035,40.041,45.05,53.012,52]tetrapentaconta-1(44),2(54),3,5(53),6,8,10,12(52),13,15(51),16,18,20(50),21(49),22,24,26(48),27,29,31(47),32,34(46),35,37,39,41(45),42-heptacosaene.

Molecular Properties

Compound Namedodecacyclo[29.12.4.42,15.116,20.121,25.126,30.06,11.034,46.035,40.041,45.05,53.012,52]tetrapentaconta-1(44),2(54),3,5(53),6,8,10,12(52),13,15(51),16,18,20(50),21(49),22,24,26(48),27,29,31(47),32,34(46),35,37,39,41(45),42-heptacosaene
PubChem CID140743025
Molecular FormulaC54H32
Molecular Weight680.85 g/mol
Exact Mass680.25
IUPAC Namedodecacyclo[29.12.4.42,15.116,20.121,25.126,30.06,11.034,46.035,40.041,45.05,53.012,52]tetrapentaconta-1(44),2(54),3,5(53),6,8,10,12(52),13,15(51),16,18,20(50),21(49),22,24,26(48),27,29,31(47),32,34(46),35,37,39,41(45),42-heptacosaene
SMILESc1cc2cc(c1)c1cccc(c1)c1ccc3c4ccccc4c4ccc(cc4c3c1)c1ccc3c4ccccc4c4ccc(cc4c3c1)c1cccc2c1
InChIInChI=1S/C54H32/c1-3-16-45-43(14-1)47-22-18-39-29-51(47)53-31-41(20-24-49(45)53)42-21-25-50-46-17-4-2-15-44(46)48-23-19-40(30-52(48)54(50)32-42)38-13-7-11-36(28-38)34-9-5-8-33(26-34)35-10-6-12-37(39)27-35/h1-32H
InChIKeyCWYVAACHYDGEAB-UHFFFAOYSA-N
XLogP15.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.85
LogP ≤ 515.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze dodecacyclo[29.12.4.42,15.116,20.121,25.126,30.06,11.034,46.035,40.041,45.05,53.012,52]tetrapentaconta-1(44),2(54),3,5(53),6,8,10,12(52),13,15(51),16,18,20(50),21(49),22,24,26(48),27,29,31(47),32,34(46),35,37,39,41(45),42-heptacosaene with MolForge

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Related Compounds

decacyclo[20.20.0.03,20.05,18.06,11.012,17.024,41.026,39.028,37.030,35]dotetraconta-1(42),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40-henicosaene
CID 90817842
hexacyclo[10.10.0.02,11.04,9.014,21.015,20]docosa-1(12),2,4,6,8,10,13,15,17,19,21-undecaene
CID 14063000
undecacyclo[25.12.4.12,6.15,8.17,11.112,16.117,21.122,26.030,42.031,36.037,41]nonatetraconta-1(40),2(49),3,5,7,9,11(47),12,14,16(46),17,19,21(45),22(44),23,25,27(43),28,30(42),31,33,35,37(41),38-tetracosaene
CID 159424706
octacyclo[16.16.0.02,15.04,13.06,11.019,32.021,30.023,28]tetratriaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29,31,33-heptadecaene
CID 12657600
heptacyclo[16.12.0.02,11.03,8.012,17.021,30.023,28]triaconta-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25,27,29-pentadecaene
CID 164666450
4-phenanthren-9-ylbenzo[a]anthracene
CID 59412790
4-(4-benzo[a]anthracen-4-ylphenyl)benzo[a]anthracene
CID 59412541
nonacyclo[18.14.0.02,17.05,16.06,15.08,13.021,32.022,31.024,29]tetratriaconta-1(20),2(17),3,5(16),6,8,10,12,14,18,21(32),22,24,26,28,30,33-heptadecaene
CID 166446594
heptacyclo[16.12.0.03,16.04,13.07,12.019,28.022,27]triaconta-1,3(16),4(13),5,7,9,11,14,17,19(28),20,22,24,26,29-pentadecaene
CID 6431039
octacyclo[16.16.0.02,15.04,13.07,12.019,32.022,31.023,28]tetratriaconta-1(18),2,4(13),5,7,9,11,14,16,19(32),20,22(31),23,25,27,29,33-heptadecaene
CID 173096286
18-phenyl-17,19,44-triazaundecacyclo[24.12.4.42,15.116,20.121,25.06,11.029,41.030,35.036,40.05,47.012,46]octatetraconta-1(39),2(48),3,5(47),6,8,10,12(46),13,15(45),16,18,20(44),21,23,25(43),26(42),27,29(41),30,32,34,36(40),37-tetracosaene
CID 161417286
pentaphene;perylene
CID 159419403

Frequently Asked Questions

What is the IUPAC name of dodecacyclo[29.12.4.42,15.116,20.121,25.126,30.06,11.034,46.035,40.041,45.05,53.012,52]tetrapentaconta-1(44),2(54),3,5(53),6,8,10,12(52),13,15(51),16,18,20(50),21(49),22,24,26(48),27,29,31(47),32,34(46),35,37,39,41(45),42-heptacosaene?
The IUPAC name of dodecacyclo[29.12.4.42,15.116,20.121,25.126,30.06,11.034,46.035,40.041,45.05,53.012,52]tetrapentaconta-1(44),2(54),3,5(53),6,8,10,12(52),13,15(51),16,18,20(50),21(49),22,24,26(48),27,29,31(47),32,34(46),35,37,39,41(45),42-heptacosaene (CID 140743025) is dodecacyclo[29.12.4.42,15.116,20.121,25.126,30.06,11.034,46.035,40.041,45.05,53.012,52]tetrapentaconta-1(44),2(54),3,5(53),6,8,10,12(52),13,15(51),16,18,20(50),21(49),22,24,26(48),27,29,31(47),32,34(46),35,37,39,41(45),42-heptacosaene.
What is the SMILES notation for dodecacyclo[29.12.4.42,15.116,20.121,25.126,30.06,11.034,46.035,40.041,45.05,53.012,52]tetrapentaconta-1(44),2(54),3,5(53),6,8,10,12(52),13,15(51),16,18,20(50),21(49),22,24,26(48),27,29,31(47),32,34(46),35,37,39,41(45),42-heptacosaene?
The canonical SMILES for dodecacyclo[29.12.4.42,15.116,20.121,25.126,30.06,11.034,46.035,40.041,45.05,53.012,52]tetrapentaconta-1(44),2(54),3,5(53),6,8,10,12(52),13,15(51),16,18,20(50),21(49),22,24,26(48),27,29,31(47),32,34(46),35,37,39,41(45),42-heptacosaene is c1cc2cc(c1)c1cccc(c1)c1ccc3c4ccccc4c4ccc(cc4c3c1)c1ccc3c4ccccc4c4ccc(cc4c3c1)c1cccc2c1.
What is the InChIKey of dodecacyclo[29.12.4.42,15.116,20.121,25.126,30.06,11.034,46.035,40.041,45.05,53.012,52]tetrapentaconta-1(44),2(54),3,5(53),6,8,10,12(52),13,15(51),16,18,20(50),21(49),22,24,26(48),27,29,31(47),32,34(46),35,37,39,41(45),42-heptacosaene?
The InChIKey is CWYVAACHYDGEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H32/c1-3-16-45-43(14-1)47-22-18-39-29-51(47)53-31-41(20-24-49(45)53)42-21-25-50-46-17-4-2-15-44(46)48-23-19-40(30-52(48)54(50)32-42)38-13-7-11-36(28-38)34-9-5-8-33(26-34)35-10-6-12-37(39)27-35/h1-32H.
What are the key properties of dodecacyclo[29.12.4.42,15.116,20.121,25.126,30.06,11.034,46.035,40.041,45.05,53.012,52]tetrapentaconta-1(44),2(54),3,5(53),6,8,10,12(52),13,15(51),16,18,20(50),21(49),22,24,26(48),27,29,31(47),32,34(46),35,37,39,41(45),42-heptacosaene?
dodecacyclo[29.12.4.42,15.116,20.121,25.126,30.06,11.034,46.035,40.041,45.05,53.012,52]tetrapentaconta-1(44),2(54),3,5(53),6,8,10,12(52),13,15(51),16,18,20(50),21(49),22,24,26(48),27,29,31(47),32,34(46),35,37,39,41(45),42-heptacosaene has a molecular weight of 680.85 g/mol, XLogP of 15.50, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dodecacyclo[29.12.4.42,15.116,20.121,25.126,30.06,11.034,46.035,40.041,45.05,53.012,52]tetrapentaconta-1(44),2(54),3,5(53),6,8,10,12(52),13,15(51),16,18,20(50),21(49),22,24,26(48),27,29,31(47),32,34(46),35,37,39,41(45),42-heptacosaene is sourced from PubChem (CID 140743025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).