32-(2,6-dimethylphenyl)nonacyclo[20.10.1.18,12.02,20.05,19.07,17.023,28.029,33.016,34]tetratriaconta-1(32),2(20),3,5,7(17),8,10,12(34),13,15,18,21,23,25,27,29(33),30-heptadecaene

C42H26 — CID 123316224

IUPAC32-(2,6-dimethylphenyl)nonacyclo[20.10.1.18,12.02,20.05,19.07,17.023,28.029,33.016,34]tetratriaconta-1(32),2(20),3,5,7(17),8,10,12(34),13,15,18,21,23,25,27,29(33),30-heptadecaene
SMILESCc1cccc(C)c1-c1ccc2c3ccccc3c3cc4c5cc6c(cc5ccc4c1c23)c1cccc2cccc6c21
InChIInChI=1S/C42H26/c1-23-8-5-9-24(2)39(23)33-19-18-31-27-12-3-4-13-28(27)38-22-36-32(41(33)42(31)38)17-16-26-20-35-29-14-6-10-25-11-7-15-30(40(25)29)37(35)21-34(26)36/h3-22H,1-2H3
InChIKeyGZVPETGLICALFC-UHFFFAOYSA-N
MW530.67 g/mol
LogP12.07
Rot. Bonds1

About 32-(2,6-dimethylphenyl)nonacyclo[20.10.1.18,12.02,20.05,19.07,17.023,28.029,33.016,34]tetratriaconta-1(32),2(20),3,5,7(17),8,10,12(34),13,15,18,21,23,25,27,29(33),30-heptadecaene

32-(2,6-dimethylphenyl)nonacyclo[20.10.1.18,12.02,20.05,19.07,17.023,28.029,33.016,34]tetratriaconta-1(32),2(20),3,5,7(17),8,10,12(34),13,15,18,21,23,25,27,29(33),30-heptadecaene (PubChem CID 123316224) has the molecular formula C42H26 and a molecular weight of 530.67 g/mol. Its IUPAC name is 32-(2,6-dimethylphenyl)nonacyclo[20.10.1.18,12.02,20.05,19.07,17.023,28.029,33.016,34]tetratriaconta-1(32),2(20),3,5,7(17),8,10,12(34),13,15,18,21,23,25,27,29(33),30-heptadecaene.

Molecular Properties

Compound Name32-(2,6-dimethylphenyl)nonacyclo[20.10.1.18,12.02,20.05,19.07,17.023,28.029,33.016,34]tetratriaconta-1(32),2(20),3,5,7(17),8,10,12(34),13,15,18,21,23,25,27,29(33),30-heptadecaene
PubChem CID123316224
Molecular FormulaC42H26
Molecular Weight530.67 g/mol
Exact Mass530.20
IUPAC Name32-(2,6-dimethylphenyl)nonacyclo[20.10.1.18,12.02,20.05,19.07,17.023,28.029,33.016,34]tetratriaconta-1(32),2(20),3,5,7(17),8,10,12(34),13,15,18,21,23,25,27,29(33),30-heptadecaene
SMILESCc1cccc(C)c1-c1ccc2c3ccccc3c3cc4c5cc6c(cc5ccc4c1c23)c1cccc2cccc6c21
InChIInChI=1S/C42H26/c1-23-8-5-9-24(2)39(23)33-19-18-31-27-12-3-4-13-28(27)38-22-36-32(41(33)42(31)38)17-16-26-20-35-29-14-6-10-25-11-7-15-30(40(25)29)37(35)21-34(26)36/h3-22H,1-2H3
InChIKeyGZVPETGLICALFC-UHFFFAOYSA-N
XLogP12.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.67
LogP ≤ 512.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 32-(2,6-dimethylphenyl)nonacyclo[20.10.1.18,12.02,20.05,19.07,17.023,28.029,33.016,34]tetratriaconta-1(32),2(20),3,5,7(17),8,10,12(34),13,15,18,21,23,25,27,29(33),30-heptadecaene with MolForge

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Related Compounds

8-(2,6-dimethylphenyl)-3,19-diphenylnonacyclo[19.11.1.15,9.02,20.04,18.010,15.025,33.026,31.016,34]tetratriaconta-1(32),2,4(18),5(34),6,8,10,12,14,16,19,21,23,25(33),26,28,30-heptadecaene
CID 123301844
nonacyclo[20.10.1.113,17.02,10.04,9.012,33.023,31.025,30.021,34]tetratriaconta-1(32),2,4,6,8,10,12(33),13,15,17(34),18,20,22,24,26,28,30-heptadecaene
CID 91927721
3,10-bis(2-methylphenyl)octacyclo[13.12.2.116,20.02,11.04,9.012,28.025,29.024,30]triaconta-1(28),2,4,6,8,10,12,14,16,18,20(30),21,23,25(29),26-pentadecaene
CID 59642501
6,9-bis(2,6-dimethylphenyl)-20,23-diphenyloctacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1,3,5,7,9,11,13,15(30),16,18(29),19,21,23,25,27-pentadecaene
CID 123260082
tridecacyclo[26.12.2.25,8.19,13.129,33.02,24.04,22.06,21.07,18.025,41.038,42.017,44.037,43]hexatetraconta-1(41),2(24),3,5,7,9,11,13(44),14,16,18,20,22,25,27,29,31,33(43),34,36,38(42),39,45-tricosaene
CID 123956616
25-(2-phenylphenyl)nonacyclo[20.10.1.18,12.02,20.05,19.07,17.023,28.029,33.016,34]tetratriaconta-1,3,5,7(17),8,10,12(34),13,15,18,20,22(33),23(28),24,26,29,31-heptadecaene
CID 123683020
decacyclo[22.9.2.17,11.02,20.04,18.06,16.021,34.025,30.031,35.015,36]hexatriaconta-1(34),2,4,6(16),7,9,11(36),12,14,17,19,21,23,25,27,29,31(35),32-octadecaene
CID 150178057
3,10-bis(2-methyl-6-phenylphenyl)octacyclo[13.12.2.116,20.02,11.04,9.012,28.025,29.024,30]triaconta-1(28),2,4,6,8,10,12,14,16,18,20(30),21,23,25(29),26-pentadecaene
CID 59642678
pentaphene;perylene
CID 159419403
octacyclo[19.7.1.12,6.03,20.04,17.05,14.08,13.025,29]triaconta-1(28),2(30),3(20),4(17),5(14),6,8,10,12,15,18,21,23,25(29),26-pentadecaene
CID 21082965
4,5-dimethyloctacyclo[13.12.2.116,20.02,7.08,28.09,14.025,29.024,30]triaconta-1(27),2(7),3,5,8(28),9,11,13,15(29),16,18,20(30),21,23,25-pentadecaene
CID 163413435
heptacyclo[15.9.1.118,22.02,7.09,27.010,15.026,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22(28),23,25-tetradecaene
CID 22222732

Frequently Asked Questions

What is the IUPAC name of 32-(2,6-dimethylphenyl)nonacyclo[20.10.1.18,12.02,20.05,19.07,17.023,28.029,33.016,34]tetratriaconta-1(32),2(20),3,5,7(17),8,10,12(34),13,15,18,21,23,25,27,29(33),30-heptadecaene?
The IUPAC name of 32-(2,6-dimethylphenyl)nonacyclo[20.10.1.18,12.02,20.05,19.07,17.023,28.029,33.016,34]tetratriaconta-1(32),2(20),3,5,7(17),8,10,12(34),13,15,18,21,23,25,27,29(33),30-heptadecaene (CID 123316224) is 32-(2,6-dimethylphenyl)nonacyclo[20.10.1.18,12.02,20.05,19.07,17.023,28.029,33.016,34]tetratriaconta-1(32),2(20),3,5,7(17),8,10,12(34),13,15,18,21,23,25,27,29(33),30-heptadecaene.
What is the SMILES notation for 32-(2,6-dimethylphenyl)nonacyclo[20.10.1.18,12.02,20.05,19.07,17.023,28.029,33.016,34]tetratriaconta-1(32),2(20),3,5,7(17),8,10,12(34),13,15,18,21,23,25,27,29(33),30-heptadecaene?
The canonical SMILES for 32-(2,6-dimethylphenyl)nonacyclo[20.10.1.18,12.02,20.05,19.07,17.023,28.029,33.016,34]tetratriaconta-1(32),2(20),3,5,7(17),8,10,12(34),13,15,18,21,23,25,27,29(33),30-heptadecaene is Cc1cccc(C)c1-c1ccc2c3ccccc3c3cc4c5cc6c(cc5ccc4c1c23)c1cccc2cccc6c21.
What is the InChIKey of 32-(2,6-dimethylphenyl)nonacyclo[20.10.1.18,12.02,20.05,19.07,17.023,28.029,33.016,34]tetratriaconta-1(32),2(20),3,5,7(17),8,10,12(34),13,15,18,21,23,25,27,29(33),30-heptadecaene?
The InChIKey is GZVPETGLICALFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26/c1-23-8-5-9-24(2)39(23)33-19-18-31-27-12-3-4-13-28(27)38-22-36-32(41(33)42(31)38)17-16-26-20-35-29-14-6-10-25-11-7-15-30(40(25)29)37(35)21-34(26)36/h3-22H,1-2H3.
What are the key properties of 32-(2,6-dimethylphenyl)nonacyclo[20.10.1.18,12.02,20.05,19.07,17.023,28.029,33.016,34]tetratriaconta-1(32),2(20),3,5,7(17),8,10,12(34),13,15,18,21,23,25,27,29(33),30-heptadecaene?
32-(2,6-dimethylphenyl)nonacyclo[20.10.1.18,12.02,20.05,19.07,17.023,28.029,33.016,34]tetratriaconta-1(32),2(20),3,5,7(17),8,10,12(34),13,15,18,21,23,25,27,29(33),30-heptadecaene has a molecular weight of 530.67 g/mol, XLogP of 12.07, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 32-(2,6-dimethylphenyl)nonacyclo[20.10.1.18,12.02,20.05,19.07,17.023,28.029,33.016,34]tetratriaconta-1(32),2(20),3,5,7(17),8,10,12(34),13,15,18,21,23,25,27,29(33),30-heptadecaene is sourced from PubChem (CID 123316224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).