[7-(1,8-diazahexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2,4,6,9(14),10,12,15(22),16,18,20-decaen-11-yl)-1,2-dihydrophenanthren-2-yl]-[4-(2,3-dihydronaphthalen-1-yl)phenyl]-(4-naphthalen-1-ylphenyl)-λ3-iodane

C66H45IN2 — CID 163613765

IUPAC[7-(1,8-diazahexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2,4,6,9(14),10,12,15(22),16,18,20-decaen-11-yl)-1,2-dihydrophenanthren-2-yl]-[4-(2,3-dihydronaphthalen-1-yl)phenyl]-(4-naphthalen-1-ylphenyl)-λ3-iodane
SMILESC1=CC(I(c2ccc(C3=c4ccccc4=CCC3)cc2)c2ccc(-c3cccc4ccccc34)cc2)Cc2ccc3cc(-c4ccc5c6c7ccccc7n7c8ccccc8n(c5c4)c67)ccc3c21
InChIInChI=1S/C66H45IN2/c1-3-15-53-42(11-1)13-9-18-55(53)44-25-31-50(32-26-44)67(51-33-27-45(28-34-51)56-19-10-14-43-12-2-4-16-54(43)56)52-35-38-58-49(40-52)24-23-48-39-46(29-36-57(48)58)47-30-37-60-64(41-47)69-63-22-8-7-21-62(63)68-61-20-6-5-17-59(61)65(60)66(68)69/h1-9,11-18,20-39,41,52H,10,19,40H2
InChIKeyHIFAHRNRUOAPET-UHFFFAOYSA-N
MW993.00 g/mol
LogP15.69
Rot. Bonds6

About [7-(1,8-diazahexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2,4,6,9(14),10,12,15(22),16,18,20-decaen-11-yl)-1,2-dihydrophenanthren-2-yl]-[4-(2,3-dihydronaphthalen-1-yl)phenyl]-(4-naphthalen-1-ylphenyl)-λ3-iodane

[7-(1,8-diazahexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2,4,6,9(14),10,12,15(22),16,18,20-decaen-11-yl)-1,2-dihydrophenanthren-2-yl]-[4-(2,3-dihydronaphthalen-1-yl)phenyl]-(4-naphthalen-1-ylphenyl)-λ3-iodane (PubChem CID 163613765) has the molecular formula C66H45IN2 and a molecular weight of 993.00 g/mol. Its IUPAC name is [7-(1,8-diazahexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2,4,6,9(14),10,12,15(22),16,18,20-decaen-11-yl)-1,2-dihydrophenanthren-2-yl]-[4-(2,3-dihydronaphthalen-1-yl)phenyl]-(4-naphthalen-1-ylphenyl)-λ3-iodane.

Molecular Properties

Compound Name[7-(1,8-diazahexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2,4,6,9(14),10,12,15(22),16,18,20-decaen-11-yl)-1,2-dihydrophenanthren-2-yl]-[4-(2,3-dihydronaphthalen-1-yl)phenyl]-(4-naphthalen-1-ylphenyl)-λ3-iodane
PubChem CID163613765
Molecular FormulaC66H45IN2
Molecular Weight993.00 g/mol
Exact Mass992.26
IUPAC Name[7-(1,8-diazahexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2,4,6,9(14),10,12,15(22),16,18,20-decaen-11-yl)-1,2-dihydrophenanthren-2-yl]-[4-(2,3-dihydronaphthalen-1-yl)phenyl]-(4-naphthalen-1-ylphenyl)-λ3-iodane
SMILESC1=CC(I(c2ccc(C3=c4ccccc4=CCC3)cc2)c2ccc(-c3cccc4ccccc34)cc2)Cc2ccc3cc(-c4ccc5c6c7ccccc7n7c8ccccc8n(c5c4)c67)ccc3c21
InChIInChI=1S/C66H45IN2/c1-3-15-53-42(11-1)13-9-18-55(53)44-25-31-50(32-26-44)67(51-33-27-45(28-34-51)56-19-10-14-43-12-2-4-16-54(43)56)52-35-38-58-49(40-52)24-23-48-39-46(29-36-57(48)58)47-30-37-60-64(41-47)69-63-22-8-7-21-62(63)68-61-20-6-5-17-59(61)65(60)66(68)69/h1-9,11-18,20-39,41,52H,10,19,40H2
InChIKeyHIFAHRNRUOAPET-UHFFFAOYSA-N
XLogP15.69
TPSA8.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500993.00
LogP ≤ 515.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [7-(1,8-diazahexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2,4,6,9(14),10,12,15(22),16,18,20-decaen-11-yl)-1,2-dihydrophenanthren-2-yl]-[4-(2,3-dihydronaphthalen-1-yl)phenyl]-(4-naphthalen-1-ylphenyl)-λ3-iodane with MolForge

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Related Compounds

2-(2,3-dihydronaphthalen-1-yl)-6,10-dinaphthalen-1-yl-9-phenylanthracene
CID 143986271
3,24-dimethyl-6-naphthalen-2-yl-21-(4-naphthalen-1-ylphenyl)-3,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene
CID 59182128
4-(9,10-dinaphthalen-1-ylanthracen-2-yl)-7,7a-dihydrobenzo[a]anthracene
CID 163827100
N,N-bis(4-naphthalen-1-ylphenyl)-4-(7-phenylphenanthren-2-yl)aniline
CID 138742492
9-naphthalen-1-yl-10-[7-[8-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]naphthalen-2-yl]naphthalen-1-yl]anthracene
CID 172546641
2-[2-(2,3-dihydronaphthalen-1-yl)dibenzofuran-1-yl]-4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazine
CID 170229900
1-(4-cyclopropyl-3-phenylphenyl)-2,3-dihydronaphthalene
CID 141019438
2-naphthalen-2-yl-9-(4-naphthalen-1-ylphenyl)-10-phenanthren-9-ylanthracene
CID 58323468
N-[4-(1,8-diazahexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9,11,13,15(22),16,18,20-decaen-4-yl)phenyl]-4-phenyl-N-(4-phenylcyclohexa-2,4-dien-1-yl)aniline
CID 167262278
2-(6-naphthalen-1-ylnaphthalen-2-yl)-7-phenylbenzo[c]carbazole
CID 130351342
3,24-dimethyl-6-naphthalen-1-yl-21-(4-naphthalen-2-ylphenyl)-3,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene
CID 59181664
3-(6-naphthalen-1-ylnaphthalen-2-yl)-7-phenylbenzo[c]carbazole
CID 130351343

Frequently Asked Questions

What is the IUPAC name of [7-(1,8-diazahexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2,4,6,9(14),10,12,15(22),16,18,20-decaen-11-yl)-1,2-dihydrophenanthren-2-yl]-[4-(2,3-dihydronaphthalen-1-yl)phenyl]-(4-naphthalen-1-ylphenyl)-λ3-iodane?
The IUPAC name of [7-(1,8-diazahexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2,4,6,9(14),10,12,15(22),16,18,20-decaen-11-yl)-1,2-dihydrophenanthren-2-yl]-[4-(2,3-dihydronaphthalen-1-yl)phenyl]-(4-naphthalen-1-ylphenyl)-λ3-iodane (CID 163613765) is [7-(1,8-diazahexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2,4,6,9(14),10,12,15(22),16,18,20-decaen-11-yl)-1,2-dihydrophenanthren-2-yl]-[4-(2,3-dihydronaphthalen-1-yl)phenyl]-(4-naphthalen-1-ylphenyl)-λ3-iodane.
What is the SMILES notation for [7-(1,8-diazahexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2,4,6,9(14),10,12,15(22),16,18,20-decaen-11-yl)-1,2-dihydrophenanthren-2-yl]-[4-(2,3-dihydronaphthalen-1-yl)phenyl]-(4-naphthalen-1-ylphenyl)-λ3-iodane?
The canonical SMILES for [7-(1,8-diazahexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2,4,6,9(14),10,12,15(22),16,18,20-decaen-11-yl)-1,2-dihydrophenanthren-2-yl]-[4-(2,3-dihydronaphthalen-1-yl)phenyl]-(4-naphthalen-1-ylphenyl)-λ3-iodane is C1=CC(I(c2ccc(C3=c4ccccc4=CCC3)cc2)c2ccc(-c3cccc4ccccc34)cc2)Cc2ccc3cc(-c4ccc5c6c7ccccc7n7c8ccccc8n(c5c4)c67)ccc3c21.
What is the InChIKey of [7-(1,8-diazahexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2,4,6,9(14),10,12,15(22),16,18,20-decaen-11-yl)-1,2-dihydrophenanthren-2-yl]-[4-(2,3-dihydronaphthalen-1-yl)phenyl]-(4-naphthalen-1-ylphenyl)-λ3-iodane?
The InChIKey is HIFAHRNRUOAPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H45IN2/c1-3-15-53-42(11-1)13-9-18-55(53)44-25-31-50(32-26-44)67(51-33-27-45(28-34-51)56-19-10-14-43-12-2-4-16-54(43)56)52-35-38-58-49(40-52)24-23-48-39-46(29-36-57(48)58)47-30-37-60-64(41-47)69-63-22-8-7-21-62(63)68-61-20-6-5-17-59(61)65(60)66(68)69/h1-9,11-18,20-39,41,52H,10,19,40H2.
What are the key properties of [7-(1,8-diazahexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2,4,6,9(14),10,12,15(22),16,18,20-decaen-11-yl)-1,2-dihydrophenanthren-2-yl]-[4-(2,3-dihydronaphthalen-1-yl)phenyl]-(4-naphthalen-1-ylphenyl)-λ3-iodane?
[7-(1,8-diazahexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2,4,6,9(14),10,12,15(22),16,18,20-decaen-11-yl)-1,2-dihydrophenanthren-2-yl]-[4-(2,3-dihydronaphthalen-1-yl)phenyl]-(4-naphthalen-1-ylphenyl)-λ3-iodane has a molecular weight of 993.00 g/mol, XLogP of 15.69, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(1,8-diazahexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2,4,6,9(14),10,12,15(22),16,18,20-decaen-11-yl)-1,2-dihydrophenanthren-2-yl]-[4-(2,3-dihydronaphthalen-1-yl)phenyl]-(4-naphthalen-1-ylphenyl)-λ3-iodane is sourced from PubChem (CID 163613765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).