5,17-bis(1,10-phenanthrolin-3-yl)-3,4,15,16-tetraphenyl-5,17-diazahexacyclo[11.11.0.02,6.07,12.014,18.019,24]tetracosa-1(13),2(6),3,7,9,11,14(18),15,19,21,23-undecaene

C70H42N6 — CID 58454019

IUPAC5,17-bis(1,10-phenanthrolin-3-yl)-3,4,15,16-tetraphenyl-5,17-diazahexacyclo[11.11.0.02,6.07,12.014,18.019,24]tetracosa-1(13),2(6),3,7,9,11,14(18),15,19,21,23-undecaene
SMILESc1ccc(-c2c(-c3ccccc3)n(-c3cnc4c(ccc5cccnc54)c3)c3c4ccccc4c4c5c(-c6ccccc6)c(-c6ccccc6)n(-c6cnc7c(ccc8cccnc87)c6)c5c5ccccc5c4c23)cc1
InChIInChI=1S/C70H42N6/c1-5-19-43(20-6-1)57-61-59-53-29-13-16-32-56(53)70-62(58(44-21-7-2-8-22-44)68(48-25-11-4-12-26-48)76(70)52-40-50-36-34-46-28-18-38-72-64(46)66(50)74-42-52)60(59)54-30-14-15-31-55(54)69(61)75(67(57)47-23-9-3-10-24-47)51-39-49-35-33-45-27-17-37-71-63(45)65(49)73-41-51/h1-42H
InChIKeyYPQFCCGXQXTBEW-UHFFFAOYSA-N
MW967.15 g/mol
LogP17.89
Rot. Bonds6

About 5,17-bis(1,10-phenanthrolin-3-yl)-3,4,15,16-tetraphenyl-5,17-diazahexacyclo[11.11.0.02,6.07,12.014,18.019,24]tetracosa-1(13),2(6),3,7,9,11,14(18),15,19,21,23-undecaene

5,17-bis(1,10-phenanthrolin-3-yl)-3,4,15,16-tetraphenyl-5,17-diazahexacyclo[11.11.0.02,6.07,12.014,18.019,24]tetracosa-1(13),2(6),3,7,9,11,14(18),15,19,21,23-undecaene (PubChem CID 58454019) has the molecular formula C70H42N6 and a molecular weight of 967.15 g/mol. Its IUPAC name is 5,17-bis(1,10-phenanthrolin-3-yl)-3,4,15,16-tetraphenyl-5,17-diazahexacyclo[11.11.0.02,6.07,12.014,18.019,24]tetracosa-1(13),2(6),3,7,9,11,14(18),15,19,21,23-undecaene.

Molecular Properties

Compound Name5,17-bis(1,10-phenanthrolin-3-yl)-3,4,15,16-tetraphenyl-5,17-diazahexacyclo[11.11.0.02,6.07,12.014,18.019,24]tetracosa-1(13),2(6),3,7,9,11,14(18),15,19,21,23-undecaene
PubChem CID58454019
Molecular FormulaC70H42N6
Molecular Weight967.15 g/mol
Exact Mass966.35
IUPAC Name5,17-bis(1,10-phenanthrolin-3-yl)-3,4,15,16-tetraphenyl-5,17-diazahexacyclo[11.11.0.02,6.07,12.014,18.019,24]tetracosa-1(13),2(6),3,7,9,11,14(18),15,19,21,23-undecaene
SMILESc1ccc(-c2c(-c3ccccc3)n(-c3cnc4c(ccc5cccnc54)c3)c3c4ccccc4c4c5c(-c6ccccc6)c(-c6ccccc6)n(-c6cnc7c(ccc8cccnc87)c6)c5c5ccccc5c4c23)cc1
InChIInChI=1S/C70H42N6/c1-5-19-43(20-6-1)57-61-59-53-29-13-16-32-56(53)70-62(58(44-21-7-2-8-22-44)68(48-25-11-4-12-26-48)76(70)52-40-50-36-34-46-28-18-38-72-64(46)66(50)74-42-52)60(59)54-30-14-15-31-55(54)69(61)75(67(57)47-23-9-3-10-24-47)51-39-49-35-33-45-27-17-37-71-63(45)65(49)73-41-51/h1-42H
InChIKeyYPQFCCGXQXTBEW-UHFFFAOYSA-N
XLogP17.89
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500967.15
LogP ≤ 517.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5,17-bis(1,10-phenanthrolin-3-yl)-3,4,15,16-tetraphenyl-5,17-diazahexacyclo[11.11.0.02,6.07,12.014,18.019,24]tetracosa-1(13),2(6),3,7,9,11,14(18),15,19,21,23-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,17-bis(1,10-phenanthrolin-3-yl)-3,4,15,16-tetraphenyl-5,17-diazahexacyclo[11.11.0.02,6.07,12.014,18.019,24]tetracosa-1(13),2(6),3,7,9,11,14(18),15,19,21,23-undecaene?
The IUPAC name of 5,17-bis(1,10-phenanthrolin-3-yl)-3,4,15,16-tetraphenyl-5,17-diazahexacyclo[11.11.0.02,6.07,12.014,18.019,24]tetracosa-1(13),2(6),3,7,9,11,14(18),15,19,21,23-undecaene (CID 58454019) is 5,17-bis(1,10-phenanthrolin-3-yl)-3,4,15,16-tetraphenyl-5,17-diazahexacyclo[11.11.0.02,6.07,12.014,18.019,24]tetracosa-1(13),2(6),3,7,9,11,14(18),15,19,21,23-undecaene.
What is the SMILES notation for 5,17-bis(1,10-phenanthrolin-3-yl)-3,4,15,16-tetraphenyl-5,17-diazahexacyclo[11.11.0.02,6.07,12.014,18.019,24]tetracosa-1(13),2(6),3,7,9,11,14(18),15,19,21,23-undecaene?
The canonical SMILES for 5,17-bis(1,10-phenanthrolin-3-yl)-3,4,15,16-tetraphenyl-5,17-diazahexacyclo[11.11.0.02,6.07,12.014,18.019,24]tetracosa-1(13),2(6),3,7,9,11,14(18),15,19,21,23-undecaene is c1ccc(-c2c(-c3ccccc3)n(-c3cnc4c(ccc5cccnc54)c3)c3c4ccccc4c4c5c(-c6ccccc6)c(-c6ccccc6)n(-c6cnc7c(ccc8cccnc87)c6)c5c5ccccc5c4c23)cc1.
What is the InChIKey of 5,17-bis(1,10-phenanthrolin-3-yl)-3,4,15,16-tetraphenyl-5,17-diazahexacyclo[11.11.0.02,6.07,12.014,18.019,24]tetracosa-1(13),2(6),3,7,9,11,14(18),15,19,21,23-undecaene?
The InChIKey is YPQFCCGXQXTBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H42N6/c1-5-19-43(20-6-1)57-61-59-53-29-13-16-32-56(53)70-62(58(44-21-7-2-8-22-44)68(48-25-11-4-12-26-48)76(70)52-40-50-36-34-46-28-18-38-72-64(46)66(50)74-42-52)60(59)54-30-14-15-31-55(54)69(61)75(67(57)47-23-9-3-10-24-47)51-39-49-35-33-45-27-17-37-71-63(45)65(49)73-41-51/h1-42H.
What are the key properties of 5,17-bis(1,10-phenanthrolin-3-yl)-3,4,15,16-tetraphenyl-5,17-diazahexacyclo[11.11.0.02,6.07,12.014,18.019,24]tetracosa-1(13),2(6),3,7,9,11,14(18),15,19,21,23-undecaene?
5,17-bis(1,10-phenanthrolin-3-yl)-3,4,15,16-tetraphenyl-5,17-diazahexacyclo[11.11.0.02,6.07,12.014,18.019,24]tetracosa-1(13),2(6),3,7,9,11,14(18),15,19,21,23-undecaene has a molecular weight of 967.15 g/mol, XLogP of 17.89, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,17-bis(1,10-phenanthrolin-3-yl)-3,4,15,16-tetraphenyl-5,17-diazahexacyclo[11.11.0.02,6.07,12.014,18.019,24]tetracosa-1(13),2(6),3,7,9,11,14(18),15,19,21,23-undecaene is sourced from PubChem (CID 58454019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).