4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]ethyl]-16-[2-[3-[2-(3-methyl-4-pyridin-2-ylphenyl)ethyl]-5-[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]ethyl]-9,11-diazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1,3,5,7,9,11,13(18),14,16,19,21,23-dodecaene

C91H74N6 — CID 171757336

IUPAC4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]ethyl]-16-[2-[3-[2-(3-methyl-4-pyridin-2-ylphenyl)ethyl]-5-[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]ethyl]-9,11-diazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1,3,5,7,9,11,13(18),14,16,19,21,23-dodecaene
SMILESCc1cc(CCc2cc(CCc3ccc(-c4ccccn4)cc3)cc(CCc3ccc4c(c3)c3cccc5c6cc(CCc7cc(CCc8ccc(-c9ccccn9)cc8)cc(CCc8ccc(-c9ccccn9)cc8)c7)ccc6c6ncnc4c6c53)c2)ccc1-c1ccccn1
InChIInChI=1S/C91H74N6/c1-61-51-65(35-44-77(61)87-16-5-9-50-95-87)20-26-71-53-70(25-19-64-33-42-76(43-34-64)86-15-4-8-49-94-86)56-73(57-71)28-22-67-37-46-81-83(59-67)79-12-10-11-78-82-58-66(36-45-80(82)90-89(88(78)79)91(81)97-60-96-90)21-27-72-54-68(23-17-62-29-38-74(39-30-62)84-13-2-6-47-92-84)52-69(55-72)24-18-63-31-40-75(41-32-63)85-14-3-7-48-93-85/h2-16,29-60H,17-28H2,1H3
InChIKeyGIFPBYUPGPVSJZ-UHFFFAOYSA-N
MW1251.63 g/mol
LogP20.95
Rot. Bonds22

About 4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]ethyl]-16-[2-[3-[2-(3-methyl-4-pyridin-2-ylphenyl)ethyl]-5-[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]ethyl]-9,11-diazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1,3,5,7,9,11,13(18),14,16,19,21,23-dodecaene

4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]ethyl]-16-[2-[3-[2-(3-methyl-4-pyridin-2-ylphenyl)ethyl]-5-[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]ethyl]-9,11-diazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1,3,5,7,9,11,13(18),14,16,19,21,23-dodecaene (PubChem CID 171757336) has the molecular formula C91H74N6 and a molecular weight of 1251.63 g/mol. Its IUPAC name is 4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]ethyl]-16-[2-[3-[2-(3-methyl-4-pyridin-2-ylphenyl)ethyl]-5-[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]ethyl]-9,11-diazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1,3,5,7,9,11,13(18),14,16,19,21,23-dodecaene.

Molecular Properties

Compound Name4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]ethyl]-16-[2-[3-[2-(3-methyl-4-pyridin-2-ylphenyl)ethyl]-5-[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]ethyl]-9,11-diazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1,3,5,7,9,11,13(18),14,16,19,21,23-dodecaene
PubChem CID171757336
Molecular FormulaC91H74N6
Molecular Weight1251.63 g/mol
Exact Mass1250.60
IUPAC Name4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]ethyl]-16-[2-[3-[2-(3-methyl-4-pyridin-2-ylphenyl)ethyl]-5-[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]ethyl]-9,11-diazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1,3,5,7,9,11,13(18),14,16,19,21,23-dodecaene
SMILESCc1cc(CCc2cc(CCc3ccc(-c4ccccn4)cc3)cc(CCc3ccc4c(c3)c3cccc5c6cc(CCc7cc(CCc8ccc(-c9ccccn9)cc8)cc(CCc8ccc(-c9ccccn9)cc8)c7)ccc6c6ncnc4c6c53)c2)ccc1-c1ccccn1
InChIInChI=1S/C91H74N6/c1-61-51-65(35-44-77(61)87-16-5-9-50-95-87)20-26-71-53-70(25-19-64-33-42-76(43-34-64)86-15-4-8-49-94-86)56-73(57-71)28-22-67-37-46-81-83(59-67)79-12-10-11-78-82-58-66(36-45-80(82)90-89(88(78)79)91(81)97-60-96-90)21-27-72-54-68(23-17-62-29-38-74(39-30-62)84-13-2-6-47-92-84)52-69(55-72)24-18-63-31-40-75(41-32-63)85-14-3-7-48-93-85/h2-16,29-60H,17-28H2,1H3
InChIKeyGIFPBYUPGPVSJZ-UHFFFAOYSA-N
XLogP20.95
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms97
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001251.63
LogP ≤ 520.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'naphth_amino_A(25)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]ethyl]-16-[2-[3-[2-(3-methyl-4-pyridin-2-ylphenyl)ethyl]-5-[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]ethyl]-9,11-diazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1,3,5,7,9,11,13(18),14,16,19,21,23-dodecaene with MolForge

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Related Compounds

4,16-bis[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]imidazol-1-yl]-9,11-diazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1,3,5,7,9,11,13(18),14,16,19,21,23-dodecaene
CID 171757328
2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]-3-phenanthren-2-ylphenyl]pyridine
CID 165148204
2-(2,4-dimethylphenyl)pyridine;ethane
CID 143636710
2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]-3-[4-(3-phenylphenyl)phenyl]phenyl]pyridine
CID 164776327
2-(21-pyridin-2-yl-7-octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2(16),3,5(10),6,8,11(30),12,14,17,19(24),20,22,25(29),26-pentadecaenyl)pyridine
CID 59171873
2,3-dimethyl-10-[2-[3-[2-[4-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]phenyl]-5-[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]ethyl]imidazo[1,2-f]phenanthridine
CID 176729035
9,11-diazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(23),2,4,6,8(24),9,11,13,15,17,19,21-dodecaene
CID 171757256
ethane;2-(4-propylphenyl)pyridine
CID 158701503
2-[4-[4-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]naphthalen-1-yl]phenyl]pyridine
CID 167412782
trimethyl-[2-(4-pyridin-2-ylphenyl)ethyl]silane
CID 162513339
2-[4-[4-[10-(6-ethylnaphthalen-2-yl)anthracen-9-yl]naphthalen-1-yl]phenyl]pyridine
CID 88551743
2-(2,5-dimethyl-4-pyridin-2-ylphenyl)pyridine
CID 118652406

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]ethyl]-16-[2-[3-[2-(3-methyl-4-pyridin-2-ylphenyl)ethyl]-5-[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]ethyl]-9,11-diazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1,3,5,7,9,11,13(18),14,16,19,21,23-dodecaene?
The IUPAC name of 4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]ethyl]-16-[2-[3-[2-(3-methyl-4-pyridin-2-ylphenyl)ethyl]-5-[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]ethyl]-9,11-diazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1,3,5,7,9,11,13(18),14,16,19,21,23-dodecaene (CID 171757336) is 4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]ethyl]-16-[2-[3-[2-(3-methyl-4-pyridin-2-ylphenyl)ethyl]-5-[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]ethyl]-9,11-diazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1,3,5,7,9,11,13(18),14,16,19,21,23-dodecaene.
What is the SMILES notation for 4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]ethyl]-16-[2-[3-[2-(3-methyl-4-pyridin-2-ylphenyl)ethyl]-5-[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]ethyl]-9,11-diazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1,3,5,7,9,11,13(18),14,16,19,21,23-dodecaene?
The canonical SMILES for 4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]ethyl]-16-[2-[3-[2-(3-methyl-4-pyridin-2-ylphenyl)ethyl]-5-[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]ethyl]-9,11-diazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1,3,5,7,9,11,13(18),14,16,19,21,23-dodecaene is Cc1cc(CCc2cc(CCc3ccc(-c4ccccn4)cc3)cc(CCc3ccc4c(c3)c3cccc5c6cc(CCc7cc(CCc8ccc(-c9ccccn9)cc8)cc(CCc8ccc(-c9ccccn9)cc8)c7)ccc6c6ncnc4c6c53)c2)ccc1-c1ccccn1.
What is the InChIKey of 4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]ethyl]-16-[2-[3-[2-(3-methyl-4-pyridin-2-ylphenyl)ethyl]-5-[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]ethyl]-9,11-diazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1,3,5,7,9,11,13(18),14,16,19,21,23-dodecaene?
The InChIKey is GIFPBYUPGPVSJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C91H74N6/c1-61-51-65(35-44-77(61)87-16-5-9-50-95-87)20-26-71-53-70(25-19-64-33-42-76(43-34-64)86-15-4-8-49-94-86)56-73(57-71)28-22-67-37-46-81-83(59-67)79-12-10-11-78-82-58-66(36-45-80(82)90-89(88(78)79)91(81)97-60-96-90)21-27-72-54-68(23-17-62-29-38-74(39-30-62)84-13-2-6-47-92-84)52-69(55-72)24-18-63-31-40-75(41-32-63)85-14-3-7-48-93-85/h2-16,29-60H,17-28H2,1H3.
What are the key properties of 4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]ethyl]-16-[2-[3-[2-(3-methyl-4-pyridin-2-ylphenyl)ethyl]-5-[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]ethyl]-9,11-diazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1,3,5,7,9,11,13(18),14,16,19,21,23-dodecaene?
4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]ethyl]-16-[2-[3-[2-(3-methyl-4-pyridin-2-ylphenyl)ethyl]-5-[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]ethyl]-9,11-diazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1,3,5,7,9,11,13(18),14,16,19,21,23-dodecaene has a molecular weight of 1251.63 g/mol, XLogP of 20.95, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]ethyl]-16-[2-[3-[2-(3-methyl-4-pyridin-2-ylphenyl)ethyl]-5-[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]ethyl]-9,11-diazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1,3,5,7,9,11,13(18),14,16,19,21,23-dodecaene is sourced from PubChem (CID 171757336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).