25-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-18,18-dimethyl-3-oxa-25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene

C59H41N3O — CID 164837103

About 25-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-18,18-dimethyl-3-oxa-25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene

25-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-18,18-dimethyl-3-oxa-25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene (PubChem CID 164837103) has the molecular formula C59H41N3O and a molecular weight of 808.00 g/mol. Its IUPAC name is 25-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-18,18-dimethyl-3-oxa-25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene.

Molecular Properties

• Compound Name: 25-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-18,18-dimethyl-3-oxa-25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene
• PubChem CID: 164837103
• Molecular Formula: C59H41N3O
• Molecular Weight: 808.00 g/mol
• Exact Mass: 807.32
• IUPAC Name: 25-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-18,18-dimethyl-3-oxa-25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene
• SMILES: CC1(C)c2ccccc2N(c2ccc(-c3cc(-c4cccc(-c5ccccc5)c4)nc(-c4cccc(-c5ccccc5)c4)n3)cc2)c2c1c1ccccc1c1c2oc2ccccc21
• InChI: InChI=1S/C59H41N3O/c1-59(2)49-28-12-13-29-52(49)62(56-55(59)47-26-10-9-25-46(47)54-48-27-11-14-30-53(48)63-57(54)56)45-33-31-40(32-34-45)50-37-51(43-23-15-21-41(35-43)38-17-5-3-6-18-38)61-58(60-50)44-24-16-22-42(36-44)39-19-7-4-8-20-39/h3-37H,1-2H3
• InChIKey: XXUQIMVADOTIAJ-UHFFFAOYSA-N
• XLogP: 15.97
• TPSA: 42.16 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.00
LogP ≤ 5	15.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 25-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-18,18-dimethyl-3-oxa-25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene?

The IUPAC name of 25-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-18,18-dimethyl-3-oxa-25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene (CID 164837103) is 25-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-18,18-dimethyl-3-oxa-25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene.

What is the SMILES notation for 25-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-18,18-dimethyl-3-oxa-25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene?

The canonical SMILES for 25-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-18,18-dimethyl-3-oxa-25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene is CC1(C)c2ccccc2N(c2ccc(-c3cc(-c4cccc(-c5ccccc5)c4)nc(-c4cccc(-c5ccccc5)c4)n3)cc2)c2c1c1ccccc1c1c2oc2ccccc21.

What is the InChIKey of 25-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-18,18-dimethyl-3-oxa-25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene?

The InChIKey is XXUQIMVADOTIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H41N3O/c1-59(2)49-28-12-13-29-52(49)62(56-55(59)47-26-10-9-25-46(47)54-48-27-11-14-30-53(48)63-57(54)56)45-33-31-40(32-34-45)50-37-51(43-23-15-21-41(35-43)38-17-5-3-6-18-38)61-58(60-50)44-24-16-22-42(36-44)39-19-7-4-8-20-39/h3-37H,1-2H3.

What are the key properties of 25-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-18,18-dimethyl-3-oxa-25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene?

25-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-18,18-dimethyl-3-oxa-25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene has a molecular weight of 808.00 g/mol, XLogP of 15.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 25-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-18,18-dimethyl-3-oxa-25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene is sourced from PubChem (CID 164837103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).