28-phenylnonacyclo[19.11.1.15,9.02,20.04,18.010,15.025,33.026,31.016,34]tetratriaconta-1(33),2(20),3,5,7,9(34),10,12,14,16,18,21,23,25,27,29,31-heptadecaene

C40H22 — CID 123834956

IUPAC28-phenylnonacyclo[19.11.1.15,9.02,20.04,18.010,15.025,33.026,31.016,34]tetratriaconta-1(33),2(20),3,5,7,9(34),10,12,14,16,18,21,23,25,27,29,31-heptadecaene
SMILESc1ccc(-c2ccc3cc4c5cc6c(cc5c5cccc(c3c2)c54)cc2c3ccccc3c3cccc6c32)cc1
InChIInChI=1S/C40H22/c1-2-8-23(9-3-1)24-16-17-25-19-38-36-22-34-26(20-35(36)32-15-7-13-30(40(32)38)33(25)18-24)21-37-28-11-5-4-10-27(28)29-12-6-14-31(34)39(29)37/h1-22H
InChIKeySALFCLBNWWCNNP-UHFFFAOYSA-N
MW502.62 g/mol
LogP11.45
Rot. Bonds1

About 28-phenylnonacyclo[19.11.1.15,9.02,20.04,18.010,15.025,33.026,31.016,34]tetratriaconta-1(33),2(20),3,5,7,9(34),10,12,14,16,18,21,23,25,27,29,31-heptadecaene

28-phenylnonacyclo[19.11.1.15,9.02,20.04,18.010,15.025,33.026,31.016,34]tetratriaconta-1(33),2(20),3,5,7,9(34),10,12,14,16,18,21,23,25,27,29,31-heptadecaene (PubChem CID 123834956) has the molecular formula C40H22 and a molecular weight of 502.62 g/mol. Its IUPAC name is 28-phenylnonacyclo[19.11.1.15,9.02,20.04,18.010,15.025,33.026,31.016,34]tetratriaconta-1(33),2(20),3,5,7,9(34),10,12,14,16,18,21,23,25,27,29,31-heptadecaene.

Molecular Properties

Compound Name28-phenylnonacyclo[19.11.1.15,9.02,20.04,18.010,15.025,33.026,31.016,34]tetratriaconta-1(33),2(20),3,5,7,9(34),10,12,14,16,18,21,23,25,27,29,31-heptadecaene
PubChem CID123834956
Molecular FormulaC40H22
Molecular Weight502.62 g/mol
Exact Mass502.17
IUPAC Name28-phenylnonacyclo[19.11.1.15,9.02,20.04,18.010,15.025,33.026,31.016,34]tetratriaconta-1(33),2(20),3,5,7,9(34),10,12,14,16,18,21,23,25,27,29,31-heptadecaene
SMILESc1ccc(-c2ccc3cc4c5cc6c(cc5c5cccc(c3c2)c54)cc2c3ccccc3c3cccc6c32)cc1
InChIInChI=1S/C40H22/c1-2-8-23(9-3-1)24-16-17-25-19-38-36-22-34-26(20-35(36)32-15-7-13-30(40(32)38)33(25)18-24)21-37-28-11-5-4-10-27(28)29-12-6-14-31(34)39(29)37/h1-22H
InChIKeySALFCLBNWWCNNP-UHFFFAOYSA-N
XLogP11.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.62
LogP ≤ 511.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 28-phenylnonacyclo[19.11.1.15,9.02,20.04,18.010,15.025,33.026,31.016,34]tetratriaconta-1(33),2(20),3,5,7,9(34),10,12,14,16,18,21,23,25,27,29,31-heptadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 28-phenylnonacyclo[19.11.1.15,9.02,20.04,18.010,15.025,33.026,31.016,34]tetratriaconta-1(33),2(20),3,5,7,9(34),10,12,14,16,18,21,23,25,27,29,31-heptadecaene?
The IUPAC name of 28-phenylnonacyclo[19.11.1.15,9.02,20.04,18.010,15.025,33.026,31.016,34]tetratriaconta-1(33),2(20),3,5,7,9(34),10,12,14,16,18,21,23,25,27,29,31-heptadecaene (CID 123834956) is 28-phenylnonacyclo[19.11.1.15,9.02,20.04,18.010,15.025,33.026,31.016,34]tetratriaconta-1(33),2(20),3,5,7,9(34),10,12,14,16,18,21,23,25,27,29,31-heptadecaene.
What is the SMILES notation for 28-phenylnonacyclo[19.11.1.15,9.02,20.04,18.010,15.025,33.026,31.016,34]tetratriaconta-1(33),2(20),3,5,7,9(34),10,12,14,16,18,21,23,25,27,29,31-heptadecaene?
The canonical SMILES for 28-phenylnonacyclo[19.11.1.15,9.02,20.04,18.010,15.025,33.026,31.016,34]tetratriaconta-1(33),2(20),3,5,7,9(34),10,12,14,16,18,21,23,25,27,29,31-heptadecaene is c1ccc(-c2ccc3cc4c5cc6c(cc5c5cccc(c3c2)c54)cc2c3ccccc3c3cccc6c32)cc1.
What is the InChIKey of 28-phenylnonacyclo[19.11.1.15,9.02,20.04,18.010,15.025,33.026,31.016,34]tetratriaconta-1(33),2(20),3,5,7,9(34),10,12,14,16,18,21,23,25,27,29,31-heptadecaene?
The InChIKey is SALFCLBNWWCNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H22/c1-2-8-23(9-3-1)24-16-17-25-19-38-36-22-34-26(20-35(36)32-15-7-13-30(40(32)38)33(25)18-24)21-37-28-11-5-4-10-27(28)29-12-6-14-31(34)39(29)37/h1-22H.
What are the key properties of 28-phenylnonacyclo[19.11.1.15,9.02,20.04,18.010,15.025,33.026,31.016,34]tetratriaconta-1(33),2(20),3,5,7,9(34),10,12,14,16,18,21,23,25,27,29,31-heptadecaene?
28-phenylnonacyclo[19.11.1.15,9.02,20.04,18.010,15.025,33.026,31.016,34]tetratriaconta-1(33),2(20),3,5,7,9(34),10,12,14,16,18,21,23,25,27,29,31-heptadecaene has a molecular weight of 502.62 g/mol, XLogP of 11.45, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 28-phenylnonacyclo[19.11.1.15,9.02,20.04,18.010,15.025,33.026,31.016,34]tetratriaconta-1(33),2(20),3,5,7,9(34),10,12,14,16,18,21,23,25,27,29,31-heptadecaene is sourced from PubChem (CID 123834956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).