7,25-bis(2,6-dimethylphenyl)decacyclo[31.3.2.111,15.02,28.04,26.05,23.08,22.010,20.029,37.019,39]nonatriaconta-2,4,6,8,10(20),11,13,15(39),16,18,21,23,25,27,29,31-hexadecaene

C55H44 — CID 90954287

IUPAC7,25-bis(2,6-dimethylphenyl)decacyclo[31.3.2.111,15.02,28.04,26.05,23.08,22.010,20.029,37.019,39]nonatriaconta-2,4,6,8,10(20),11,13,15(39),16,18,21,23,25,27,29,31-hexadecaene
SMILESCc1cccc(C)c1-c1cc2c3cc4c(cc3c(-c3c(C)cccc3C)cc2c2cc3c(cc12)-c1cccc2cccc-3c12)C1=CC=CC2CCCC4C1C2
InChIInChI=1S/C55H44/c1-30-11-5-12-31(2)53(30)51-29-48-46-26-43-38-21-9-17-35-18-10-22-39(55(35)38)44(43)27-50(46)52(54-32(3)13-6-14-33(54)4)28-47(48)45-24-41-36-19-7-15-34-16-8-20-37(40(36)23-34)42(41)25-49(45)51/h5-6,8-14,16-18,20-22,24-29,34,36,40H,7,15,19,23H2,1-4H3
InChIKeyCPAUSEYLYWDFDB-UHFFFAOYSA-N
MW704.96 g/mol
LogP15.37
Rot. Bonds2

About 7,25-bis(2,6-dimethylphenyl)decacyclo[31.3.2.111,15.02,28.04,26.05,23.08,22.010,20.029,37.019,39]nonatriaconta-2,4,6,8,10(20),11,13,15(39),16,18,21,23,25,27,29,31-hexadecaene

7,25-bis(2,6-dimethylphenyl)decacyclo[31.3.2.111,15.02,28.04,26.05,23.08,22.010,20.029,37.019,39]nonatriaconta-2,4,6,8,10(20),11,13,15(39),16,18,21,23,25,27,29,31-hexadecaene (PubChem CID 90954287) has the molecular formula C55H44 and a molecular weight of 704.96 g/mol. Its IUPAC name is 7,25-bis(2,6-dimethylphenyl)decacyclo[31.3.2.111,15.02,28.04,26.05,23.08,22.010,20.029,37.019,39]nonatriaconta-2,4,6,8,10(20),11,13,15(39),16,18,21,23,25,27,29,31-hexadecaene.

Molecular Properties

Compound Name7,25-bis(2,6-dimethylphenyl)decacyclo[31.3.2.111,15.02,28.04,26.05,23.08,22.010,20.029,37.019,39]nonatriaconta-2,4,6,8,10(20),11,13,15(39),16,18,21,23,25,27,29,31-hexadecaene
PubChem CID90954287
Molecular FormulaC55H44
Molecular Weight704.96 g/mol
Exact Mass704.34
IUPAC Name7,25-bis(2,6-dimethylphenyl)decacyclo[31.3.2.111,15.02,28.04,26.05,23.08,22.010,20.029,37.019,39]nonatriaconta-2,4,6,8,10(20),11,13,15(39),16,18,21,23,25,27,29,31-hexadecaene
SMILESCc1cccc(C)c1-c1cc2c3cc4c(cc3c(-c3c(C)cccc3C)cc2c2cc3c(cc12)-c1cccc2cccc-3c12)C1=CC=CC2CCCC4C1C2
InChIInChI=1S/C55H44/c1-30-11-5-12-31(2)53(30)51-29-48-46-26-43-38-21-9-17-35-18-10-22-39(55(35)38)44(43)27-50(46)52(54-32(3)13-6-14-33(54)4)28-47(48)45-24-41-36-19-7-15-34-16-8-20-37(40(36)23-34)42(41)25-49(45)51/h5-6,8-14,16-18,20-22,24-29,34,36,40H,7,15,19,23H2,1-4H3
InChIKeyCPAUSEYLYWDFDB-UHFFFAOYSA-N
XLogP15.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.96
LogP ≤ 515.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 7,25-bis(2,6-dimethylphenyl)decacyclo[31.3.2.111,15.02,28.04,26.05,23.08,22.010,20.029,37.019,39]nonatriaconta-2,4,6,8,10(20),11,13,15(39),16,18,21,23,25,27,29,31-hexadecaene with MolForge

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Related Compounds

7,25-bis(4-tert-butyl-2,6-dimethylphenyl)decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5,7,9,11,13,15(38),16,18,20,22,24,27,29,31,33(37),34-nonadecaene
CID 58471068
8-methylbenzo[k]fluoranthene
CID 13440508
7,16-bis(4-cyano-2,6-dimethylphenyl)heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(27),2,4,6,8(13),9,11,14,16,18,20,22,24(28),25-tetradecaene-10-carbonitrile
CID 118267415
5,23-bis(2-methylphenyl)decacyclo[25.7.1.17,11.02,26.04,24.06,22.08,21.09,18.010,15.031,35]hexatriaconta-1(34),2(26),3,5,7(36),8(21),9(18),10(15),11,13,16,19,22,24,27,29,32-heptadecaene
CID 123521813
7,25-bis(2-fluorophenyl)decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5,7,9,11,13,15(38),16,18,20,22,24,27,29,31,33(37),34-nonadecaene
CID 58471039
CID 159042007
CID 159042007
1-N,2-N-di(cyclobutyl)acenaphthylene-1,2-diimine
CID 101400560
4-fluoranthen-3-ylnonacyclo[20.10.1.18,12.02,20.05,19.07,17.023,28.029,33.016,34]tetratriaconta-1(32),2,4,6,8,10,12(34),13,15,17,19,21,23,25,27,29(33),30-heptadecaene;4-fluoranthen-8-ylnonacyclo[20.10.1.18,12.02,20.05,19.07,17.023,28.029,33.016,34]tetratriaconta-1(32),2,4,6,8,10,12(34),13,15,17,19,21,23,25,27,29(33),30-heptadecaene;4-(6-methylfluoranthen-8-yl)nonacyclo[20.10.1.18,12.02,20.05,19.07,17.023,28.029,33.016,34]tetratriaconta-1(32),2,4,6,8,10,12(34),13,15,17,19,21,23,25,27,29(33),30-heptadecaene
CID 159591679
3,19-bis(3,5-ditert-butylphenyl)-31-(2,6-dimethylphenyl)tridecacyclo[22.17.2.225,28.17,11.02,20.04,18.06,16.021,42.026,38.027,35.029,34.039,43.015,46]hexatetraconta-1(41),2,4,6(16),7,9,12,14,17,19,21,23,25(45),26(38),27(35),28(44),29(34),30,32,36,39-henicosaene
CID 123563304
benzo[k]fluoranthene;ethane
CID 142369852
13-methyl-12-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaene
CID 155378227
1-(2,6-dimethylphenyl)pentacene
CID 163989342

Frequently Asked Questions

What is the IUPAC name of 7,25-bis(2,6-dimethylphenyl)decacyclo[31.3.2.111,15.02,28.04,26.05,23.08,22.010,20.029,37.019,39]nonatriaconta-2,4,6,8,10(20),11,13,15(39),16,18,21,23,25,27,29,31-hexadecaene?
The IUPAC name of 7,25-bis(2,6-dimethylphenyl)decacyclo[31.3.2.111,15.02,28.04,26.05,23.08,22.010,20.029,37.019,39]nonatriaconta-2,4,6,8,10(20),11,13,15(39),16,18,21,23,25,27,29,31-hexadecaene (CID 90954287) is 7,25-bis(2,6-dimethylphenyl)decacyclo[31.3.2.111,15.02,28.04,26.05,23.08,22.010,20.029,37.019,39]nonatriaconta-2,4,6,8,10(20),11,13,15(39),16,18,21,23,25,27,29,31-hexadecaene.
What is the SMILES notation for 7,25-bis(2,6-dimethylphenyl)decacyclo[31.3.2.111,15.02,28.04,26.05,23.08,22.010,20.029,37.019,39]nonatriaconta-2,4,6,8,10(20),11,13,15(39),16,18,21,23,25,27,29,31-hexadecaene?
The canonical SMILES for 7,25-bis(2,6-dimethylphenyl)decacyclo[31.3.2.111,15.02,28.04,26.05,23.08,22.010,20.029,37.019,39]nonatriaconta-2,4,6,8,10(20),11,13,15(39),16,18,21,23,25,27,29,31-hexadecaene is Cc1cccc(C)c1-c1cc2c3cc4c(cc3c(-c3c(C)cccc3C)cc2c2cc3c(cc12)-c1cccc2cccc-3c12)C1=CC=CC2CCCC4C1C2.
What is the InChIKey of 7,25-bis(2,6-dimethylphenyl)decacyclo[31.3.2.111,15.02,28.04,26.05,23.08,22.010,20.029,37.019,39]nonatriaconta-2,4,6,8,10(20),11,13,15(39),16,18,21,23,25,27,29,31-hexadecaene?
The InChIKey is CPAUSEYLYWDFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H44/c1-30-11-5-12-31(2)53(30)51-29-48-46-26-43-38-21-9-17-35-18-10-22-39(55(35)38)44(43)27-50(46)52(54-32(3)13-6-14-33(54)4)28-47(48)45-24-41-36-19-7-15-34-16-8-20-37(40(36)23-34)42(41)25-49(45)51/h5-6,8-14,16-18,20-22,24-29,34,36,40H,7,15,19,23H2,1-4H3.
What are the key properties of 7,25-bis(2,6-dimethylphenyl)decacyclo[31.3.2.111,15.02,28.04,26.05,23.08,22.010,20.029,37.019,39]nonatriaconta-2,4,6,8,10(20),11,13,15(39),16,18,21,23,25,27,29,31-hexadecaene?
7,25-bis(2,6-dimethylphenyl)decacyclo[31.3.2.111,15.02,28.04,26.05,23.08,22.010,20.029,37.019,39]nonatriaconta-2,4,6,8,10(20),11,13,15(39),16,18,21,23,25,27,29,31-hexadecaene has a molecular weight of 704.96 g/mol, XLogP of 15.37, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7,25-bis(2,6-dimethylphenyl)decacyclo[31.3.2.111,15.02,28.04,26.05,23.08,22.010,20.029,37.019,39]nonatriaconta-2,4,6,8,10(20),11,13,15(39),16,18,21,23,25,27,29,31-hexadecaene is sourced from PubChem (CID 90954287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).