5,10,15,20,25,30,38-heptakis(2,6-dichlorophenyl)-35,37,39,40,41,42,43-heptaza-36λ5-phosphadecacyclo[32.3.1.16,9.111,14.116,19.121,24.126,29.04,37.07,36.031,35]tritetraconta-1,3,5,7,9,11(42),12,14,16,18,20,22,24,26,28,30,32,34(38)-octadecaene 36-oxide

C77H38Cl14N7OP — CID 102195028

IUPAC5,10,15,20,25,30,38-heptakis(2,6-dichlorophenyl)-35,37,39,40,41,42,43-heptaza-36λ5-phosphadecacyclo[32.3.1.16,9.111,14.116,19.121,24.126,29.04,37.07,36.031,35]tritetraconta-1,3,5,7,9,11(42),12,14,16,18,20,22,24,26,28,30,32,34(38)-octadecaene 36-oxide
SMILESO=P12c3c/c4[nH]c3=C(c3c(Cl)cccc3Cl)c3ccc(n31)C(c1c(Cl)cccc1Cl)=c1cc/c(n12)=C(/c1c(Cl)cccc1Cl)c1ccc([nH]1)/C(c1c(Cl)cccc1Cl)=c1/cc/c([nH]1)=C(\c1c(Cl)cccc1Cl)c1ccc([nH]1)/C(c1c(Cl)cccc1Cl)=C1/C=CC(=N1)\C=4c1c(Cl)cccc1Cl
InChIInChI=1S/C77H38Cl14N7OP/c78-35-8-1-9-36(79)63(35)70-49-22-23-51(92-49)71(64-37(80)10-2-11-38(64)81)53-26-27-55(94-53)73(66-41(84)14-4-15-42(66)85)57-34-62-77(96-57)76(69-47(90)20-7-21-48(69)91)61-33-32-60-75(68-45(88)18-6-19-46(68)89)59-31-30-58(97(59)100(62,99)98(60)61)74(67-43(86)16-5-17-44(67)87)56-29-28-54(95-56)72(52-25-24-50(70)93-52)65-39(82)12-3-13-40(65)83/h1-34,92-93,95-96H/b70-49+,70-50-,71-51+,71-53-,72-52-,72-54+,73-55-,73-57-,74-56+,74-58+
InChIKeyBOXDSVUSFKAWEC-AEXCGNCNSA-N
MW1604.51 g/mol
LogP20.51
Rot. Bonds7

About 5,10,15,20,25,30,38-heptakis(2,6-dichlorophenyl)-35,37,39,40,41,42,43-heptaza-36λ5-phosphadecacyclo[32.3.1.16,9.111,14.116,19.121,24.126,29.04,37.07,36.031,35]tritetraconta-1,3,5,7,9,11(42),12,14,16,18,20,22,24,26,28,30,32,34(38)-octadecaene 36-oxide

5,10,15,20,25,30,38-heptakis(2,6-dichlorophenyl)-35,37,39,40,41,42,43-heptaza-36λ5-phosphadecacyclo[32.3.1.16,9.111,14.116,19.121,24.126,29.04,37.07,36.031,35]tritetraconta-1,3,5,7,9,11(42),12,14,16,18,20,22,24,26,28,30,32,34(38)-octadecaene 36-oxide (PubChem CID 102195028) has the molecular formula C77H38Cl14N7OP and a molecular weight of 1604.51 g/mol. Its IUPAC name is 5,10,15,20,25,30,38-heptakis(2,6-dichlorophenyl)-35,37,39,40,41,42,43-heptaza-36λ5-phosphadecacyclo[32.3.1.16,9.111,14.116,19.121,24.126,29.04,37.07,36.031,35]tritetraconta-1,3,5,7,9,11(42),12,14,16,18,20,22,24,26,28,30,32,34(38)-octadecaene 36-oxide.

Molecular Properties

Compound Name5,10,15,20,25,30,38-heptakis(2,6-dichlorophenyl)-35,37,39,40,41,42,43-heptaza-36λ5-phosphadecacyclo[32.3.1.16,9.111,14.116,19.121,24.126,29.04,37.07,36.031,35]tritetraconta-1,3,5,7,9,11(42),12,14,16,18,20,22,24,26,28,30,32,34(38)-octadecaene 36-oxide
PubChem CID102195028
Molecular FormulaC77H38Cl14N7OP
Molecular Weight1604.51 g/mol
Exact Mass1596.85
IUPAC Name5,10,15,20,25,30,38-heptakis(2,6-dichlorophenyl)-35,37,39,40,41,42,43-heptaza-36λ5-phosphadecacyclo[32.3.1.16,9.111,14.116,19.121,24.126,29.04,37.07,36.031,35]tritetraconta-1,3,5,7,9,11(42),12,14,16,18,20,22,24,26,28,30,32,34(38)-octadecaene 36-oxide
SMILESO=P12c3c/c4[nH]c3=C(c3c(Cl)cccc3Cl)c3ccc(n31)C(c1c(Cl)cccc1Cl)=c1cc/c(n12)=C(/c1c(Cl)cccc1Cl)c1ccc([nH]1)/C(c1c(Cl)cccc1Cl)=c1/cc/c([nH]1)=C(\c1c(Cl)cccc1Cl)c1ccc([nH]1)/C(c1c(Cl)cccc1Cl)=C1/C=CC(=N1)\C=4c1c(Cl)cccc1Cl
InChIInChI=1S/C77H38Cl14N7OP/c78-35-8-1-9-36(79)63(35)70-49-22-23-51(92-49)71(64-37(80)10-2-11-38(64)81)53-26-27-55(94-53)73(66-41(84)14-4-15-42(66)85)57-34-62-77(96-57)76(69-47(90)20-7-21-48(69)91)61-33-32-60-75(68-45(88)18-6-19-46(68)89)59-31-30-58(97(59)100(62,99)98(60)61)74(67-43(86)16-5-17-44(67)87)56-29-28-54(95-56)72(52-25-24-50(70)93-52)65-39(82)12-3-13-40(65)83/h1-34,92-93,95-96H/b70-49+,70-50-,71-51+,71-53-,72-52-,72-54+,73-55-,73-57-,74-56+,74-58+
InChIKeyBOXDSVUSFKAWEC-AEXCGNCNSA-N
XLogP20.51
TPSA102.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms100
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001604.51
LogP ≤ 520.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5,10,15,20,25,30,38-heptakis(2,6-dichlorophenyl)-35,37,39,40,41,42,43-heptaza-36λ5-phosphadecacyclo[32.3.1.16,9.111,14.116,19.121,24.126,29.04,37.07,36.031,35]tritetraconta-1,3,5,7,9,11(42),12,14,16,18,20,22,24,26,28,30,32,34(38)-octadecaene 36-oxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,10,15,20,25,30,38-heptakis(2,6-dichlorophenyl)-35,37,39,40,41,42,43-heptaza-36λ5-phosphadecacyclo[32.3.1.16,9.111,14.116,19.121,24.126,29.04,37.07,36.031,35]tritetraconta-1,3,5,7,9,11(42),12,14,16,18,20,22,24,26,28,30,32,34(38)-octadecaene 36-oxide?
The IUPAC name of 5,10,15,20,25,30,38-heptakis(2,6-dichlorophenyl)-35,37,39,40,41,42,43-heptaza-36λ5-phosphadecacyclo[32.3.1.16,9.111,14.116,19.121,24.126,29.04,37.07,36.031,35]tritetraconta-1,3,5,7,9,11(42),12,14,16,18,20,22,24,26,28,30,32,34(38)-octadecaene 36-oxide (CID 102195028) is 5,10,15,20,25,30,38-heptakis(2,6-dichlorophenyl)-35,37,39,40,41,42,43-heptaza-36λ5-phosphadecacyclo[32.3.1.16,9.111,14.116,19.121,24.126,29.04,37.07,36.031,35]tritetraconta-1,3,5,7,9,11(42),12,14,16,18,20,22,24,26,28,30,32,34(38)-octadecaene 36-oxide.
What is the SMILES notation for 5,10,15,20,25,30,38-heptakis(2,6-dichlorophenyl)-35,37,39,40,41,42,43-heptaza-36λ5-phosphadecacyclo[32.3.1.16,9.111,14.116,19.121,24.126,29.04,37.07,36.031,35]tritetraconta-1,3,5,7,9,11(42),12,14,16,18,20,22,24,26,28,30,32,34(38)-octadecaene 36-oxide?
The canonical SMILES for 5,10,15,20,25,30,38-heptakis(2,6-dichlorophenyl)-35,37,39,40,41,42,43-heptaza-36λ5-phosphadecacyclo[32.3.1.16,9.111,14.116,19.121,24.126,29.04,37.07,36.031,35]tritetraconta-1,3,5,7,9,11(42),12,14,16,18,20,22,24,26,28,30,32,34(38)-octadecaene 36-oxide is O=P12c3c/c4[nH]c3=C(c3c(Cl)cccc3Cl)c3ccc(n31)C(c1c(Cl)cccc1Cl)=c1cc/c(n12)=C(/c1c(Cl)cccc1Cl)c1ccc([nH]1)/C(c1c(Cl)cccc1Cl)=c1/cc/c([nH]1)=C(\c1c(Cl)cccc1Cl)c1ccc([nH]1)/C(c1c(Cl)cccc1Cl)=C1/C=CC(=N1)\C=4c1c(Cl)cccc1Cl.
What is the InChIKey of 5,10,15,20,25,30,38-heptakis(2,6-dichlorophenyl)-35,37,39,40,41,42,43-heptaza-36λ5-phosphadecacyclo[32.3.1.16,9.111,14.116,19.121,24.126,29.04,37.07,36.031,35]tritetraconta-1,3,5,7,9,11(42),12,14,16,18,20,22,24,26,28,30,32,34(38)-octadecaene 36-oxide?
The InChIKey is BOXDSVUSFKAWEC-AEXCGNCNSA-N. The full InChI is InChI=1S/C77H38Cl14N7OP/c78-35-8-1-9-36(79)63(35)70-49-22-23-51(92-49)71(64-37(80)10-2-11-38(64)81)53-26-27-55(94-53)73(66-41(84)14-4-15-42(66)85)57-34-62-77(96-57)76(69-47(90)20-7-21-48(69)91)61-33-32-60-75(68-45(88)18-6-19-46(68)89)59-31-30-58(97(59)100(62,99)98(60)61)74(67-43(86)16-5-17-44(67)87)56-29-28-54(95-56)72(52-25-24-50(70)93-52)65-39(82)12-3-13-40(65)83/h1-34,92-93,95-96H/b70-49+,70-50-,71-51+,71-53-,72-52-,72-54+,73-55-,73-57-,74-56+,74-58+.
What are the key properties of 5,10,15,20,25,30,38-heptakis(2,6-dichlorophenyl)-35,37,39,40,41,42,43-heptaza-36λ5-phosphadecacyclo[32.3.1.16,9.111,14.116,19.121,24.126,29.04,37.07,36.031,35]tritetraconta-1,3,5,7,9,11(42),12,14,16,18,20,22,24,26,28,30,32,34(38)-octadecaene 36-oxide?
5,10,15,20,25,30,38-heptakis(2,6-dichlorophenyl)-35,37,39,40,41,42,43-heptaza-36λ5-phosphadecacyclo[32.3.1.16,9.111,14.116,19.121,24.126,29.04,37.07,36.031,35]tritetraconta-1,3,5,7,9,11(42),12,14,16,18,20,22,24,26,28,30,32,34(38)-octadecaene 36-oxide has a molecular weight of 1604.51 g/mol, XLogP of 20.51, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15,20,25,30,38-heptakis(2,6-dichlorophenyl)-35,37,39,40,41,42,43-heptaza-36λ5-phosphadecacyclo[32.3.1.16,9.111,14.116,19.121,24.126,29.04,37.07,36.031,35]tritetraconta-1,3,5,7,9,11(42),12,14,16,18,20,22,24,26,28,30,32,34(38)-octadecaene 36-oxide is sourced from PubChem (CID 102195028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).