10-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)phenyl]-4,6-dimethyl-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C76H52N4O — CID 153458251

IUPAC10-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)phenyl]-4,6-dimethyl-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCc1cc2c(oc3c(-c4ccc(-c5ccccc5-c5cc(-c6ccccc6-c6ccc(-c7ccccn7)cc6)cc(-c6ccccc6-c6ccc(-c7ccccn7)cc6)c5)c(-c5ccc(-c6ccccc6)cc5)c4)nccc32)c(C)n1
InChIInChI=1S/C76H52N4O/c1-49-44-71-69-40-43-79-74(76(69)81-75(71)50(2)80-49)58-38-39-68(70(48-58)55-28-26-52(27-29-55)51-16-4-3-5-17-51)67-23-11-10-22-66(67)61-46-59(64-20-8-6-18-62(64)53-30-34-56(35-31-53)72-24-12-14-41-77-72)45-60(47-61)65-21-9-7-19-63(65)54-32-36-57(37-33-54)73-25-13-15-42-78-73/h3-48H,1-2H3
InChIKeyCUDSSJABGUDBHI-UHFFFAOYSA-N
MW1037.28 g/mol
LogP20.12
Rot. Bonds11

About 10-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)phenyl]-4,6-dimethyl-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

10-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)phenyl]-4,6-dimethyl-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 153458251) has the molecular formula C76H52N4O and a molecular weight of 1037.28 g/mol. Its IUPAC name is 10-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)phenyl]-4,6-dimethyl-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name10-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)phenyl]-4,6-dimethyl-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID153458251
Molecular FormulaC76H52N4O
Molecular Weight1037.28 g/mol
Exact Mass1036.41
IUPAC Name10-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)phenyl]-4,6-dimethyl-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCc1cc2c(oc3c(-c4ccc(-c5ccccc5-c5cc(-c6ccccc6-c6ccc(-c7ccccn7)cc6)cc(-c6ccccc6-c6ccc(-c7ccccn7)cc6)c5)c(-c5ccc(-c6ccccc6)cc5)c4)nccc32)c(C)n1
InChIInChI=1S/C76H52N4O/c1-49-44-71-69-40-43-79-74(76(69)81-75(71)50(2)80-49)58-38-39-68(70(48-58)55-28-26-52(27-29-55)51-16-4-3-5-17-51)67-23-11-10-22-66(67)61-46-59(64-20-8-6-18-62(64)53-30-34-56(35-31-53)72-24-12-14-41-77-72)45-60(47-61)65-21-9-7-19-63(65)54-32-36-57(37-33-54)73-25-13-15-42-78-73/h3-48H,1-2H3
InChIKeyCUDSSJABGUDBHI-UHFFFAOYSA-N
XLogP20.12
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001037.28
LogP ≤ 520.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 10-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)phenyl]-4,6-dimethyl-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)phenyl]-4,6-dimethyl-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The IUPAC name of 10-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)phenyl]-4,6-dimethyl-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 153458251) is 10-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)phenyl]-4,6-dimethyl-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.
What is the SMILES notation for 10-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)phenyl]-4,6-dimethyl-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The canonical SMILES for 10-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)phenyl]-4,6-dimethyl-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is Cc1cc2c(oc3c(-c4ccc(-c5ccccc5-c5cc(-c6ccccc6-c6ccc(-c7ccccn7)cc6)cc(-c6ccccc6-c6ccc(-c7ccccn7)cc6)c5)c(-c5ccc(-c6ccccc6)cc5)c4)nccc32)c(C)n1.
What is the InChIKey of 10-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)phenyl]-4,6-dimethyl-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is CUDSSJABGUDBHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H52N4O/c1-49-44-71-69-40-43-79-74(76(69)81-75(71)50(2)80-49)58-38-39-68(70(48-58)55-28-26-52(27-29-55)51-16-4-3-5-17-51)67-23-11-10-22-66(67)61-46-59(64-20-8-6-18-62(64)53-30-34-56(35-31-53)72-24-12-14-41-77-72)45-60(47-61)65-21-9-7-19-63(65)54-32-36-57(37-33-54)73-25-13-15-42-78-73/h3-48H,1-2H3.
What are the key properties of 10-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)phenyl]-4,6-dimethyl-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
10-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)phenyl]-4,6-dimethyl-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 1037.28 g/mol, XLogP of 20.12, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)phenyl]-4,6-dimethyl-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 153458251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).