8,31-dimethyl-13,26-bis(4-methylphenyl)nonacyclo[20.10.1.16,10.02,20.05,19.011,16.023,28.029,33.017,34]tetratriaconta-1,3,5,7,9,11(16),12,14,17(34),18,20,22(33),23(28),24,26,29,31-heptadecaene

C50H34 — CID 58402072

IUPAC8,31-dimethyl-13,26-bis(4-methylphenyl)nonacyclo[20.10.1.16,10.02,20.05,19.011,16.023,28.029,33.017,34]tetratriaconta-1,3,5,7,9,11(16),12,14,17(34),18,20,22(33),23(28),24,26,29,31-heptadecaene
SMILESCc1ccc(-c2ccc3c(c2)c2cc(C)cc4c5ccc6c(cc7c8ccc(-c9ccc(C)cc9)cc8c8cc(C)cc6c87)c5cc3c42)cc1
InChIInChI=1S/C50H34/c1-27-5-9-31(10-6-27)33-13-15-35-39(23-33)45-21-29(3)19-43-37-17-18-38-42(41(37)25-47(35)49(43)45)26-48-36-16-14-34(32-11-7-28(2)8-12-32)24-40(36)46-22-30(4)20-44(38)50(46)48/h5-26H,1-4H3
InChIKeyYEYHWRIBEHMQCX-UHFFFAOYSA-N
MW634.82 g/mol
LogP14.36
Rot. Bonds2

About 8,31-dimethyl-13,26-bis(4-methylphenyl)nonacyclo[20.10.1.16,10.02,20.05,19.011,16.023,28.029,33.017,34]tetratriaconta-1,3,5,7,9,11(16),12,14,17(34),18,20,22(33),23(28),24,26,29,31-heptadecaene

8,31-dimethyl-13,26-bis(4-methylphenyl)nonacyclo[20.10.1.16,10.02,20.05,19.011,16.023,28.029,33.017,34]tetratriaconta-1,3,5,7,9,11(16),12,14,17(34),18,20,22(33),23(28),24,26,29,31-heptadecaene (PubChem CID 58402072) has the molecular formula C50H34 and a molecular weight of 634.82 g/mol. Its IUPAC name is 8,31-dimethyl-13,26-bis(4-methylphenyl)nonacyclo[20.10.1.16,10.02,20.05,19.011,16.023,28.029,33.017,34]tetratriaconta-1,3,5,7,9,11(16),12,14,17(34),18,20,22(33),23(28),24,26,29,31-heptadecaene.

Molecular Properties

Compound Name8,31-dimethyl-13,26-bis(4-methylphenyl)nonacyclo[20.10.1.16,10.02,20.05,19.011,16.023,28.029,33.017,34]tetratriaconta-1,3,5,7,9,11(16),12,14,17(34),18,20,22(33),23(28),24,26,29,31-heptadecaene
PubChem CID58402072
Molecular FormulaC50H34
Molecular Weight634.82 g/mol
Exact Mass634.27
IUPAC Name8,31-dimethyl-13,26-bis(4-methylphenyl)nonacyclo[20.10.1.16,10.02,20.05,19.011,16.023,28.029,33.017,34]tetratriaconta-1,3,5,7,9,11(16),12,14,17(34),18,20,22(33),23(28),24,26,29,31-heptadecaene
SMILESCc1ccc(-c2ccc3c(c2)c2cc(C)cc4c5ccc6c(cc7c8ccc(-c9ccc(C)cc9)cc8c8cc(C)cc6c87)c5cc3c42)cc1
InChIInChI=1S/C50H34/c1-27-5-9-31(10-6-27)33-13-15-35-39(23-33)45-21-29(3)19-43-37-17-18-38-42(41(37)25-47(35)49(43)45)26-48-36-16-14-34(32-11-7-28(2)8-12-32)24-40(36)46-22-30(4)20-44(38)50(46)48/h5-26H,1-4H3
InChIKeyYEYHWRIBEHMQCX-UHFFFAOYSA-N
XLogP14.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.82
LogP ≤ 514.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 8,31-dimethyl-13,26-bis(4-methylphenyl)nonacyclo[20.10.1.16,10.02,20.05,19.011,16.023,28.029,33.017,34]tetratriaconta-1,3,5,7,9,11(16),12,14,17(34),18,20,22(33),23(28),24,26,29,31-heptadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8,31-dimethyl-13,26-bis(4-methylphenyl)nonacyclo[20.10.1.16,10.02,20.05,19.011,16.023,28.029,33.017,34]tetratriaconta-1,3,5,7,9,11(16),12,14,17(34),18,20,22(33),23(28),24,26,29,31-heptadecaene?
The IUPAC name of 8,31-dimethyl-13,26-bis(4-methylphenyl)nonacyclo[20.10.1.16,10.02,20.05,19.011,16.023,28.029,33.017,34]tetratriaconta-1,3,5,7,9,11(16),12,14,17(34),18,20,22(33),23(28),24,26,29,31-heptadecaene (CID 58402072) is 8,31-dimethyl-13,26-bis(4-methylphenyl)nonacyclo[20.10.1.16,10.02,20.05,19.011,16.023,28.029,33.017,34]tetratriaconta-1,3,5,7,9,11(16),12,14,17(34),18,20,22(33),23(28),24,26,29,31-heptadecaene.
What is the SMILES notation for 8,31-dimethyl-13,26-bis(4-methylphenyl)nonacyclo[20.10.1.16,10.02,20.05,19.011,16.023,28.029,33.017,34]tetratriaconta-1,3,5,7,9,11(16),12,14,17(34),18,20,22(33),23(28),24,26,29,31-heptadecaene?
The canonical SMILES for 8,31-dimethyl-13,26-bis(4-methylphenyl)nonacyclo[20.10.1.16,10.02,20.05,19.011,16.023,28.029,33.017,34]tetratriaconta-1,3,5,7,9,11(16),12,14,17(34),18,20,22(33),23(28),24,26,29,31-heptadecaene is Cc1ccc(-c2ccc3c(c2)c2cc(C)cc4c5ccc6c(cc7c8ccc(-c9ccc(C)cc9)cc8c8cc(C)cc6c87)c5cc3c42)cc1.
What is the InChIKey of 8,31-dimethyl-13,26-bis(4-methylphenyl)nonacyclo[20.10.1.16,10.02,20.05,19.011,16.023,28.029,33.017,34]tetratriaconta-1,3,5,7,9,11(16),12,14,17(34),18,20,22(33),23(28),24,26,29,31-heptadecaene?
The InChIKey is YEYHWRIBEHMQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H34/c1-27-5-9-31(10-6-27)33-13-15-35-39(23-33)45-21-29(3)19-43-37-17-18-38-42(41(37)25-47(35)49(43)45)26-48-36-16-14-34(32-11-7-28(2)8-12-32)24-40(36)46-22-30(4)20-44(38)50(46)48/h5-26H,1-4H3.
What are the key properties of 8,31-dimethyl-13,26-bis(4-methylphenyl)nonacyclo[20.10.1.16,10.02,20.05,19.011,16.023,28.029,33.017,34]tetratriaconta-1,3,5,7,9,11(16),12,14,17(34),18,20,22(33),23(28),24,26,29,31-heptadecaene?
8,31-dimethyl-13,26-bis(4-methylphenyl)nonacyclo[20.10.1.16,10.02,20.05,19.011,16.023,28.029,33.017,34]tetratriaconta-1,3,5,7,9,11(16),12,14,17(34),18,20,22(33),23(28),24,26,29,31-heptadecaene has a molecular weight of 634.82 g/mol, XLogP of 14.36, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 8,31-dimethyl-13,26-bis(4-methylphenyl)nonacyclo[20.10.1.16,10.02,20.05,19.011,16.023,28.029,33.017,34]tetratriaconta-1,3,5,7,9,11(16),12,14,17(34),18,20,22(33),23(28),24,26,29,31-heptadecaene is sourced from PubChem (CID 58402072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).