23-[3-(4,6-diphenylpyrimidin-2-yl)naphthalen-2-yl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene

C48H29N3 — CID 164776811

IUPAC23-[3-(4,6-diphenylpyrimidin-2-yl)naphthalen-2-yl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cc4ccccc4cc3-n3c4cccc5c4c4c6c(cccc6ccc43)-c3ccccc3-5)n2)cc1
InChIInChI=1S/C48H29N3/c1-3-13-30(14-4-1)40-29-41(31-15-5-2-6-16-31)50-48(49-40)39-27-33-17-7-8-18-34(33)28-44(39)51-42-24-12-23-38-36-21-10-9-20-35(36)37-22-11-19-32-25-26-43(51)47(45(32)37)46(38)42/h1-29H
InChIKeyIHGMCOYCIIPLTA-UHFFFAOYSA-N
MW647.78 g/mol
LogP12.53
Rot. Bonds4

About 23-[3-(4,6-diphenylpyrimidin-2-yl)naphthalen-2-yl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene

23-[3-(4,6-diphenylpyrimidin-2-yl)naphthalen-2-yl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene (PubChem CID 164776811) has the molecular formula C48H29N3 and a molecular weight of 647.78 g/mol. Its IUPAC name is 23-[3-(4,6-diphenylpyrimidin-2-yl)naphthalen-2-yl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene.

Molecular Properties

Compound Name23-[3-(4,6-diphenylpyrimidin-2-yl)naphthalen-2-yl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene
PubChem CID164776811
Molecular FormulaC48H29N3
Molecular Weight647.78 g/mol
Exact Mass647.24
IUPAC Name23-[3-(4,6-diphenylpyrimidin-2-yl)naphthalen-2-yl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cc4ccccc4cc3-n3c4cccc5c4c4c6c(cccc6ccc43)-c3ccccc3-5)n2)cc1
InChIInChI=1S/C48H29N3/c1-3-13-30(14-4-1)40-29-41(31-15-5-2-6-16-31)50-48(49-40)39-27-33-17-7-8-18-34(33)28-44(39)51-42-24-12-23-38-36-21-10-9-20-35(36)37-22-11-19-32-25-26-43(51)47(45(32)37)46(38)42/h1-29H
InChIKeyIHGMCOYCIIPLTA-UHFFFAOYSA-N
XLogP12.53
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.78
LogP ≤ 512.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 23-[3-(4,6-diphenylpyrimidin-2-yl)naphthalen-2-yl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene with MolForge

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Related Compounds

23-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene
CID 164764696
23-[3-(4,6-diphenylpyrimidin-2-yl)-2-pyridinyl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene
CID 164776874
23-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene
CID 139497776
23-(4,6-diphenylpyrimidin-2-yl)-5-phenyl-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene
CID 155009764
6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-18-thia-6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1,3,5(17),7(16),8,10(15),11,13-octaene
CID 158439358
23-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene
CID 146321372
23-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene
CID 155151383
CID 174009131
CID 174009131
12-[5-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 122550981
18-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaene
CID 162770195
23-(2,3-diphenylquinoxalin-5-yl)-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene
CID 158064084
23-(2,4-diphenylquinazolin-8-yl)-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene
CID 164807997

Frequently Asked Questions

What is the IUPAC name of 23-[3-(4,6-diphenylpyrimidin-2-yl)naphthalen-2-yl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene?
The IUPAC name of 23-[3-(4,6-diphenylpyrimidin-2-yl)naphthalen-2-yl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene (CID 164776811) is 23-[3-(4,6-diphenylpyrimidin-2-yl)naphthalen-2-yl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene.
What is the SMILES notation for 23-[3-(4,6-diphenylpyrimidin-2-yl)naphthalen-2-yl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene?
The canonical SMILES for 23-[3-(4,6-diphenylpyrimidin-2-yl)naphthalen-2-yl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene is c1ccc(-c2cc(-c3ccccc3)nc(-c3cc4ccccc4cc3-n3c4cccc5c4c4c6c(cccc6ccc43)-c3ccccc3-5)n2)cc1.
What is the InChIKey of 23-[3-(4,6-diphenylpyrimidin-2-yl)naphthalen-2-yl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene?
The InChIKey is IHGMCOYCIIPLTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H29N3/c1-3-13-30(14-4-1)40-29-41(31-15-5-2-6-16-31)50-48(49-40)39-27-33-17-7-8-18-34(33)28-44(39)51-42-24-12-23-38-36-21-10-9-20-35(36)37-22-11-19-32-25-26-43(51)47(45(32)37)46(38)42/h1-29H.
What are the key properties of 23-[3-(4,6-diphenylpyrimidin-2-yl)naphthalen-2-yl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene?
23-[3-(4,6-diphenylpyrimidin-2-yl)naphthalen-2-yl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene has a molecular weight of 647.78 g/mol, XLogP of 12.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 23-[3-(4,6-diphenylpyrimidin-2-yl)naphthalen-2-yl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene is sourced from PubChem (CID 164776811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).