31-(2,4,6-trimethylphenyl)heptacyclo[25.3.1.112,16.05,30.08,13.015,20.023,28]dotriaconta-1(31),2,4,6,8,10,12(32),13,15(20),16,18,21,23(28),24,26,29-hexadecaene

C41H30 — CID 102432922

IUPAC31-(2,4,6-trimethylphenyl)heptacyclo[25.3.1.112,16.05,30.08,13.015,20.023,28]dotriaconta-1(31),2,4,6,8,10,12(32),13,15(20),16,18,21,23(28),24,26,29-hexadecaene
SMILESCc1cc(C)c(-c2c3cccc4ccc5cccc6cc7cccc(ccc8cccc2c8cc43)c7cc56)c(C)c1
InChIInChI=1S/C41H30/c1-25-20-26(2)40(27(3)21-25)41-34-14-6-10-30-18-16-28-8-4-12-32-22-33-13-5-9-29(37(33)23-36(28)32)17-19-31-11-7-15-35(41)39(31)24-38(30)34/h4-24H,1-3H3/b18-16-,19-17-
InChIKeyYGKNJSMDKQELHG-YGGBKCGDSA-N
MW522.69 g/mol
LogP11.76
Rot. Bonds1

About 31-(2,4,6-trimethylphenyl)heptacyclo[25.3.1.112,16.05,30.08,13.015,20.023,28]dotriaconta-1(31),2,4,6,8,10,12(32),13,15(20),16,18,21,23(28),24,26,29-hexadecaene

31-(2,4,6-trimethylphenyl)heptacyclo[25.3.1.112,16.05,30.08,13.015,20.023,28]dotriaconta-1(31),2,4,6,8,10,12(32),13,15(20),16,18,21,23(28),24,26,29-hexadecaene (PubChem CID 102432922) has the molecular formula C41H30 and a molecular weight of 522.69 g/mol. Its IUPAC name is 31-(2,4,6-trimethylphenyl)heptacyclo[25.3.1.112,16.05,30.08,13.015,20.023,28]dotriaconta-1(31),2,4,6,8,10,12(32),13,15(20),16,18,21,23(28),24,26,29-hexadecaene.

Molecular Properties

Compound Name31-(2,4,6-trimethylphenyl)heptacyclo[25.3.1.112,16.05,30.08,13.015,20.023,28]dotriaconta-1(31),2,4,6,8,10,12(32),13,15(20),16,18,21,23(28),24,26,29-hexadecaene
PubChem CID102432922
Molecular FormulaC41H30
Molecular Weight522.69 g/mol
Exact Mass522.23
IUPAC Name31-(2,4,6-trimethylphenyl)heptacyclo[25.3.1.112,16.05,30.08,13.015,20.023,28]dotriaconta-1(31),2,4,6,8,10,12(32),13,15(20),16,18,21,23(28),24,26,29-hexadecaene
SMILESCc1cc(C)c(-c2c3cccc4ccc5cccc6cc7cccc(ccc8cccc2c8cc43)c7cc56)c(C)c1
InChIInChI=1S/C41H30/c1-25-20-26(2)40(27(3)21-25)41-34-14-6-10-30-18-16-28-8-4-12-32-22-33-13-5-9-29(37(33)23-36(28)32)17-19-31-11-7-15-35(41)39(31)24-38(30)34/h4-24H,1-3H3/b18-16-,19-17-
InChIKeyYGKNJSMDKQELHG-YGGBKCGDSA-N
XLogP11.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.69
LogP ≤ 511.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 31-(2,4,6-trimethylphenyl)heptacyclo[25.3.1.112,16.05,30.08,13.015,20.023,28]dotriaconta-1(31),2,4,6,8,10,12(32),13,15(20),16,18,21,23(28),24,26,29-hexadecaene with MolForge

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Related Compounds

11-[10-(2,4,6-trimethylphenyl)anthracen-9-yl]benzo[a]anthracene
CID 123944881
8-[10-(2,4,6-trimethylphenyl)anthracen-9-yl]benzo[a]anthracene
CID 123644707
56,65,69,73,77,84-hexakis(2,4,6-trimethylphenyl)nonadecacyclo[48.4.4.45,10.414,19.423,28.432,37.241,44.246,49.14,55.053,57.113,76.122,72.131,68.140,64.161,62.08,78.017,74.026,70.035,66]tetraoctaconta-1(54),2,4(59),5(79),6,8,10(76),11,13(80),14(75),15,17,19(72),20,22(81),23(71),24,26,28(68),29,31(82),32(67),33,35(66),36,38,40(83),41(63),42,44(62),45,47,49(60),50(58),51,53(57),55,61(84),64,69,73,77-dotetracontaene
CID 177452614
7,18,29,40,51,62,68,71,74,77,80,83-dodecakis(2,4,6-trimethylphenyl)nonadecacyclo[61.3.1.12,6.15,9.18,12.113,17.116,20.119,23.124,28.127,31.130,34.135,39.138,42.141,45.146,50.149,53.152,56.157,61.160,64]tetraoctaconta-1(67),2(84),3,5,7,9(83),10,12(82),13(81),14,16,18,20(80),21,23(79),24(78),25,27,29,31(77),32,34(76),35(75),36,38(74),39,41,43,45(73),46(72),47,49(71),50,52,54,56(70),57(69),58,60(68),61,63,65-dotetracontaene
CID 122211763
9,20-bis(2,4,6-trimethylphenyl)octacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(27),2(28),3,5,7,9,11,13,15,17,19,21,23,25-tetradecaene
CID 71816692
11,22-bis(2,4,6-trimethylphenyl)nonacyclo[16.12.0.02,15.03,12.04,29.05,10.06,27.021,30.023,28]triaconta-1(18),2(15),3,5,7,9,11,13,16,19,21,23,25,27,29-pentadecaene
CID 102453744
5,15,20,30-tetrakis(2,4,6-trimethylphenyl)octacyclo[14.14.0.02,14.04,12.06,11.017,29.019,27.021,26]triaconta-1(16),2,4,6,8,10,12,14,17,19,21,23,25,27,29-pentadecaene
CID 132969807
pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 160736098
methane;9-naphthalen-2-yl-10-[3-(2,4,6-trimethylphenyl)phenyl]anthracene
CID 143043876
tris(naphtho[1,2-b]phenanthrene);bis(pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene)
CID 160566024
5,18-bis(2,4,6-trimethylphenyl)tetradecacyclo[23.15.1.14,36.06,35.09,34.012,33.014,31.017,30.019,28.022,27.026,39.029,38.032,37.040,42]dotetraconta-1(40),2,4,6(35),7,9(34),10,12,14(31),15,17,19(28),20,22(27),23,25(41),26(39),29,32,36(42),37-henicosaene
CID 162496778
1,3-dimethylnaphthalene;ethane
CID 145447624

Frequently Asked Questions

What is the IUPAC name of 31-(2,4,6-trimethylphenyl)heptacyclo[25.3.1.112,16.05,30.08,13.015,20.023,28]dotriaconta-1(31),2,4,6,8,10,12(32),13,15(20),16,18,21,23(28),24,26,29-hexadecaene?
The IUPAC name of 31-(2,4,6-trimethylphenyl)heptacyclo[25.3.1.112,16.05,30.08,13.015,20.023,28]dotriaconta-1(31),2,4,6,8,10,12(32),13,15(20),16,18,21,23(28),24,26,29-hexadecaene (CID 102432922) is 31-(2,4,6-trimethylphenyl)heptacyclo[25.3.1.112,16.05,30.08,13.015,20.023,28]dotriaconta-1(31),2,4,6,8,10,12(32),13,15(20),16,18,21,23(28),24,26,29-hexadecaene.
What is the SMILES notation for 31-(2,4,6-trimethylphenyl)heptacyclo[25.3.1.112,16.05,30.08,13.015,20.023,28]dotriaconta-1(31),2,4,6,8,10,12(32),13,15(20),16,18,21,23(28),24,26,29-hexadecaene?
The canonical SMILES for 31-(2,4,6-trimethylphenyl)heptacyclo[25.3.1.112,16.05,30.08,13.015,20.023,28]dotriaconta-1(31),2,4,6,8,10,12(32),13,15(20),16,18,21,23(28),24,26,29-hexadecaene is Cc1cc(C)c(-c2c3cccc4ccc5cccc6cc7cccc(ccc8cccc2c8cc43)c7cc56)c(C)c1.
What is the InChIKey of 31-(2,4,6-trimethylphenyl)heptacyclo[25.3.1.112,16.05,30.08,13.015,20.023,28]dotriaconta-1(31),2,4,6,8,10,12(32),13,15(20),16,18,21,23(28),24,26,29-hexadecaene?
The InChIKey is YGKNJSMDKQELHG-YGGBKCGDSA-N. The full InChI is InChI=1S/C41H30/c1-25-20-26(2)40(27(3)21-25)41-34-14-6-10-30-18-16-28-8-4-12-32-22-33-13-5-9-29(37(33)23-36(28)32)17-19-31-11-7-15-35(41)39(31)24-38(30)34/h4-24H,1-3H3/b18-16-,19-17-.
What are the key properties of 31-(2,4,6-trimethylphenyl)heptacyclo[25.3.1.112,16.05,30.08,13.015,20.023,28]dotriaconta-1(31),2,4,6,8,10,12(32),13,15(20),16,18,21,23(28),24,26,29-hexadecaene?
31-(2,4,6-trimethylphenyl)heptacyclo[25.3.1.112,16.05,30.08,13.015,20.023,28]dotriaconta-1(31),2,4,6,8,10,12(32),13,15(20),16,18,21,23(28),24,26,29-hexadecaene has a molecular weight of 522.69 g/mol, XLogP of 11.76, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 31-(2,4,6-trimethylphenyl)heptacyclo[25.3.1.112,16.05,30.08,13.015,20.023,28]dotriaconta-1(31),2,4,6,8,10,12(32),13,15(20),16,18,21,23(28),24,26,29-hexadecaene is sourced from PubChem (CID 102432922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).