5-[2-[3-[2-[4-(4-methoxy-2-pyridinyl)phenyl]phenyl]-5-[2-(12,12,14,14-tetramethyl-16-oxo-10,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-5-yl)ethyl]phenyl]ethyl]-12,12,14,14-tetramethyl-10,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one

C66H63N5O3 — CID 139429562

IUPAC5-[2-[3-[2-[4-(4-methoxy-2-pyridinyl)phenyl]phenyl]-5-[2-(12,12,14,14-tetramethyl-16-oxo-10,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-5-yl)ethyl]phenyl]ethyl]-12,12,14,14-tetramethyl-10,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one
SMILESCOc1ccnc(-c2ccc(-c3ccccc3-c3cc(CCc4ccc5c(ccn6c7c(c(=O)nc56)C(C)(C)CC7(C)C)c4)cc(CCc4ccc5c(ccn6c7c(c(=O)nc56)C(C)(C)CC7(C)C)c4)c3)cc2)c1
InChIInChI=1S/C66H63N5O3/c1-63(2)38-65(5,6)57-55(63)61(72)68-59-52-24-18-40(33-46(52)27-30-70(57)59)14-16-42-32-43(36-48(35-42)51-13-11-10-12-50(51)44-20-22-45(23-21-44)54-37-49(74-9)26-29-67-54)17-15-41-19-25-53-47(34-41)28-31-71-58-56(62(73)69-60(53)71)64(3,4)39-66(58,7)8/h10-13,18-37H,14-17,38-39H2,1-9H3
InChIKeyUKGPSRWCQKUWDN-UHFFFAOYSA-N
MW974.26 g/mol
LogP13.90
Rot. Bonds10

About 5-[2-[3-[2-[4-(4-methoxy-2-pyridinyl)phenyl]phenyl]-5-[2-(12,12,14,14-tetramethyl-16-oxo-10,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-5-yl)ethyl]phenyl]ethyl]-12,12,14,14-tetramethyl-10,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one

5-[2-[3-[2-[4-(4-methoxy-2-pyridinyl)phenyl]phenyl]-5-[2-(12,12,14,14-tetramethyl-16-oxo-10,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-5-yl)ethyl]phenyl]ethyl]-12,12,14,14-tetramethyl-10,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one (PubChem CID 139429562) has the molecular formula C66H63N5O3 and a molecular weight of 974.26 g/mol. Its IUPAC name is 5-[2-[3-[2-[4-(4-methoxy-2-pyridinyl)phenyl]phenyl]-5-[2-(12,12,14,14-tetramethyl-16-oxo-10,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-5-yl)ethyl]phenyl]ethyl]-12,12,14,14-tetramethyl-10,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one.

Molecular Properties

Compound Name5-[2-[3-[2-[4-(4-methoxy-2-pyridinyl)phenyl]phenyl]-5-[2-(12,12,14,14-tetramethyl-16-oxo-10,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-5-yl)ethyl]phenyl]ethyl]-12,12,14,14-tetramethyl-10,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one
PubChem CID139429562
Molecular FormulaC66H63N5O3
Molecular Weight974.26 g/mol
Exact Mass973.49
IUPAC Name5-[2-[3-[2-[4-(4-methoxy-2-pyridinyl)phenyl]phenyl]-5-[2-(12,12,14,14-tetramethyl-16-oxo-10,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-5-yl)ethyl]phenyl]ethyl]-12,12,14,14-tetramethyl-10,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one
SMILESCOc1ccnc(-c2ccc(-c3ccccc3-c3cc(CCc4ccc5c(ccn6c7c(c(=O)nc56)C(C)(C)CC7(C)C)c4)cc(CCc4ccc5c(ccn6c7c(c(=O)nc56)C(C)(C)CC7(C)C)c4)c3)cc2)c1
InChIInChI=1S/C66H63N5O3/c1-63(2)38-65(5,6)57-55(63)61(72)68-59-52-24-18-40(33-46(52)27-30-70(57)59)14-16-42-32-43(36-48(35-42)51-13-11-10-12-50(51)44-20-22-45(23-21-44)54-37-49(74-9)26-29-67-54)17-15-41-19-25-53-47(34-41)28-31-71-58-56(62(73)69-60(53)71)64(3,4)39-66(58,7)8/h10-13,18-37H,14-17,38-39H2,1-9H3
InChIKeyUKGPSRWCQKUWDN-UHFFFAOYSA-N
XLogP13.90
TPSA90.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500974.26
LogP ≤ 513.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[2-[3-[2-[4-(4-methoxy-2-pyridinyl)phenyl]phenyl]-5-[2-(12,12,14,14-tetramethyl-16-oxo-10,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-5-yl)ethyl]phenyl]ethyl]-12,12,14,14-tetramethyl-10,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one with MolForge

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Related Compounds

5,5,7,7-tetramethyl-16-[2-[3-[2-[2-(4-phenylphenyl)-4-pyridin-2-ylphenyl]phenyl]-5-[2-(5,5,7,7-tetramethyl-1,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,11,13(18),14,16,19-octaen-16-yl)phenyl]phenyl]phenyl]-1,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,11,13(18),14,16,19-octaene
CID 153457875
2-[4-[2-[3,5-bis[2-(2-methylimidazo[2,1-a]isoquinolin-8-yl)ethyl]phenyl]phenyl]phenyl]-1H-pyridin-4-one
CID 165148674
3,3,5,5-tetramethyl-1,14-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-2(6),7,9,11,13,16-hexaen-15-one
CID 90254227
8-[2-[3-[2-(6-oxoisochromeno[4,3-b]pyridin-8-yl)ethyl]-5-[2-[4-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]phenyl]phenyl]ethyl]isochromeno[4,3-b]pyridin-6-one
CID 165148897
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
2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]-3-phenanthren-2-ylphenyl]pyridine
CID 165148204
2-[4-[2-[3-[2-[4-[4-(4-dibenzofuran-3-ylphenyl)-2-pyridinyl]phenyl]phenyl]-5-[2-[4-[4-(trideuteriomethyl)-2-pyridinyl]phenyl]ethyl]phenyl]ethyl]phenyl]-5-(trideuteriomethyl)pyridine
CID 165148195
7-phenylisoquinolino[2,1-a]quinazolin-6-one
CID 90245172
2-[4-[2-[3,5-bis[2-(4-pyrazol-1-ylphenyl)phenyl]phenyl]ethyl]phenyl]-4-phenylpyridine
CID 139429234
5-[2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]phenyl]-4-pyridinyl]benzene-1,3-dicarbonitrile
CID 165148385
4-(trideuteriomethyl)-2-[4-[2-[3-[2-[4-[5-(trideuteriomethyl)-2-pyridinyl]phenyl]ethyl]-5-[2-[4-[5-(trideuteriomethyl)-2-pyridinyl]-2-triphenylen-2-ylphenyl]phenyl]phenyl]ethyl]phenyl]pyridine
CID 165149274
2-[4-[2-[3-methyl-5-[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]phenyl]-4-[4-(1,4,4-trimethylcyclohexyl)phenyl]pyridine
CID 169048659

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-[2-[4-(4-methoxy-2-pyridinyl)phenyl]phenyl]-5-[2-(12,12,14,14-tetramethyl-16-oxo-10,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-5-yl)ethyl]phenyl]ethyl]-12,12,14,14-tetramethyl-10,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one?
The IUPAC name of 5-[2-[3-[2-[4-(4-methoxy-2-pyridinyl)phenyl]phenyl]-5-[2-(12,12,14,14-tetramethyl-16-oxo-10,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-5-yl)ethyl]phenyl]ethyl]-12,12,14,14-tetramethyl-10,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one (CID 139429562) is 5-[2-[3-[2-[4-(4-methoxy-2-pyridinyl)phenyl]phenyl]-5-[2-(12,12,14,14-tetramethyl-16-oxo-10,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-5-yl)ethyl]phenyl]ethyl]-12,12,14,14-tetramethyl-10,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one.
What is the SMILES notation for 5-[2-[3-[2-[4-(4-methoxy-2-pyridinyl)phenyl]phenyl]-5-[2-(12,12,14,14-tetramethyl-16-oxo-10,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-5-yl)ethyl]phenyl]ethyl]-12,12,14,14-tetramethyl-10,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one?
The canonical SMILES for 5-[2-[3-[2-[4-(4-methoxy-2-pyridinyl)phenyl]phenyl]-5-[2-(12,12,14,14-tetramethyl-16-oxo-10,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-5-yl)ethyl]phenyl]ethyl]-12,12,14,14-tetramethyl-10,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one is COc1ccnc(-c2ccc(-c3ccccc3-c3cc(CCc4ccc5c(ccn6c7c(c(=O)nc56)C(C)(C)CC7(C)C)c4)cc(CCc4ccc5c(ccn6c7c(c(=O)nc56)C(C)(C)CC7(C)C)c4)c3)cc2)c1.
What is the InChIKey of 5-[2-[3-[2-[4-(4-methoxy-2-pyridinyl)phenyl]phenyl]-5-[2-(12,12,14,14-tetramethyl-16-oxo-10,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-5-yl)ethyl]phenyl]ethyl]-12,12,14,14-tetramethyl-10,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one?
The InChIKey is UKGPSRWCQKUWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H63N5O3/c1-63(2)38-65(5,6)57-55(63)61(72)68-59-52-24-18-40(33-46(52)27-30-70(57)59)14-16-42-32-43(36-48(35-42)51-13-11-10-12-50(51)44-20-22-45(23-21-44)54-37-49(74-9)26-29-67-54)17-15-41-19-25-53-47(34-41)28-31-71-58-56(62(73)69-60(53)71)64(3,4)39-66(58,7)8/h10-13,18-37H,14-17,38-39H2,1-9H3.
What are the key properties of 5-[2-[3-[2-[4-(4-methoxy-2-pyridinyl)phenyl]phenyl]-5-[2-(12,12,14,14-tetramethyl-16-oxo-10,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-5-yl)ethyl]phenyl]ethyl]-12,12,14,14-tetramethyl-10,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one?
5-[2-[3-[2-[4-(4-methoxy-2-pyridinyl)phenyl]phenyl]-5-[2-(12,12,14,14-tetramethyl-16-oxo-10,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-5-yl)ethyl]phenyl]ethyl]-12,12,14,14-tetramethyl-10,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one has a molecular weight of 974.26 g/mol, XLogP of 13.90, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-[2-[4-(4-methoxy-2-pyridinyl)phenyl]phenyl]-5-[2-(12,12,14,14-tetramethyl-16-oxo-10,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-5-yl)ethyl]phenyl]ethyl]-12,12,14,14-tetramethyl-10,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one is sourced from PubChem (CID 139429562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).