9,30,34-trichloro-12,21-diethoxynonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2(34),3(16),4(13),5(33),6(11),7,9,14,17(31),18,20(32),22,24,26,28-hexadecaene

C38H25Cl3O2 — CID 22239529

IUPAC9,30,34-trichloro-12,21-diethoxynonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2(34),3(16),4(13),5(33),6(11),7,9,14,17(31),18,20(32),22,24,26,28-hexadecaene
SMILESCCOC1c2ccccc2-c2cc(Cl)c3c4c(Cl)cc5c6c(ccc(c7ccc1c2c73)c64)C(OCC)c1cc(Cl)ccc1-5
InChIInChI=1S/C38H25Cl3O2/c1-3-42-37-23-8-6-5-7-19(23)26-16-29(40)35-33-21(11-13-24(37)31(26)33)22-12-14-25-32-27(17-30(41)36(35)34(22)32)20-10-9-18(39)15-28(20)38(25)43-4-2/h5-17,37-38H,3-4H2,1-2H3
InChIKeyCIRWATMNKKHYDO-UHFFFAOYSA-N
MW619.98 g/mol
LogP11.91
Rot. Bonds4

About 9,30,34-trichloro-12,21-diethoxynonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2(34),3(16),4(13),5(33),6(11),7,9,14,17(31),18,20(32),22,24,26,28-hexadecaene

9,30,34-trichloro-12,21-diethoxynonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2(34),3(16),4(13),5(33),6(11),7,9,14,17(31),18,20(32),22,24,26,28-hexadecaene (PubChem CID 22239529) has the molecular formula C38H25Cl3O2 and a molecular weight of 619.98 g/mol. Its IUPAC name is 9,30,34-trichloro-12,21-diethoxynonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2(34),3(16),4(13),5(33),6(11),7,9,14,17(31),18,20(32),22,24,26,28-hexadecaene.

Molecular Properties

Compound Name9,30,34-trichloro-12,21-diethoxynonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2(34),3(16),4(13),5(33),6(11),7,9,14,17(31),18,20(32),22,24,26,28-hexadecaene
PubChem CID22239529
Molecular FormulaC38H25Cl3O2
Molecular Weight619.98 g/mol
Exact Mass618.09
IUPAC Name9,30,34-trichloro-12,21-diethoxynonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2(34),3(16),4(13),5(33),6(11),7,9,14,17(31),18,20(32),22,24,26,28-hexadecaene
SMILESCCOC1c2ccccc2-c2cc(Cl)c3c4c(Cl)cc5c6c(ccc(c7ccc1c2c73)c64)C(OCC)c1cc(Cl)ccc1-5
InChIInChI=1S/C38H25Cl3O2/c1-3-42-37-23-8-6-5-7-19(23)26-16-29(40)35-33-21(11-13-24(37)31(26)33)22-12-14-25-32-27(17-30(41)36(35)34(22)32)20-10-9-18(39)15-28(20)38(25)43-4-2/h5-17,37-38H,3-4H2,1-2H3
InChIKeyCIRWATMNKKHYDO-UHFFFAOYSA-N
XLogP11.91
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.98
LogP ≤ 511.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 9,30,34-trichloro-12,21-diethoxynonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2(34),3(16),4(13),5(33),6(11),7,9,14,17(31),18,20(32),22,24,26,28-hexadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9,30,34-trichloro-12,21-diethoxynonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2(34),3(16),4(13),5(33),6(11),7,9,14,17(31),18,20(32),22,24,26,28-hexadecaene?
The IUPAC name of 9,30,34-trichloro-12,21-diethoxynonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2(34),3(16),4(13),5(33),6(11),7,9,14,17(31),18,20(32),22,24,26,28-hexadecaene (CID 22239529) is 9,30,34-trichloro-12,21-diethoxynonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2(34),3(16),4(13),5(33),6(11),7,9,14,17(31),18,20(32),22,24,26,28-hexadecaene.
What is the SMILES notation for 9,30,34-trichloro-12,21-diethoxynonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2(34),3(16),4(13),5(33),6(11),7,9,14,17(31),18,20(32),22,24,26,28-hexadecaene?
The canonical SMILES for 9,30,34-trichloro-12,21-diethoxynonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2(34),3(16),4(13),5(33),6(11),7,9,14,17(31),18,20(32),22,24,26,28-hexadecaene is CCOC1c2ccccc2-c2cc(Cl)c3c4c(Cl)cc5c6c(ccc(c7ccc1c2c73)c64)C(OCC)c1cc(Cl)ccc1-5.
What is the InChIKey of 9,30,34-trichloro-12,21-diethoxynonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2(34),3(16),4(13),5(33),6(11),7,9,14,17(31),18,20(32),22,24,26,28-hexadecaene?
The InChIKey is CIRWATMNKKHYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H25Cl3O2/c1-3-42-37-23-8-6-5-7-19(23)26-16-29(40)35-33-21(11-13-24(37)31(26)33)22-12-14-25-32-27(17-30(41)36(35)34(22)32)20-10-9-18(39)15-28(20)38(25)43-4-2/h5-17,37-38H,3-4H2,1-2H3.
What are the key properties of 9,30,34-trichloro-12,21-diethoxynonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2(34),3(16),4(13),5(33),6(11),7,9,14,17(31),18,20(32),22,24,26,28-hexadecaene?
9,30,34-trichloro-12,21-diethoxynonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2(34),3(16),4(13),5(33),6(11),7,9,14,17(31),18,20(32),22,24,26,28-hexadecaene has a molecular weight of 619.98 g/mol, XLogP of 11.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9,30,34-trichloro-12,21-diethoxynonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2(34),3(16),4(13),5(33),6(11),7,9,14,17(31),18,20(32),22,24,26,28-hexadecaene is sourced from PubChem (CID 22239529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).