ethane;18-methyl-11-[5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]pyrimidin-2-yl]-12-azatricyclo[8.8.0.02,7]octadeca-1(10),2,4,6,8,11,13,15,17-nonaene

C46H37N5 — CID 144876829

IUPACethane;18-methyl-11-[5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]pyrimidin-2-yl]-12-azatricyclo[8.8.0.02,7]octadeca-1(10),2,4,6,8,11,13,15,17-nonaene
SMILESCC.Cc1cccccnc(-c2ncc(-c3cc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccccc4)n3)cn2)c2ccc3ccccc3c12
InChIInChI=1S/C44H31N5.C2H6/c1-30-13-5-4-12-26-45-42(38-25-24-33-16-10-11-19-37(33)41(30)38)44-46-28-36(29-47-44)40-27-39(48-43(49-40)35-17-8-3-9-18-35)34-22-20-32(21-23-34)31-14-6-2-7-15-31;1-2/h2-29H,1H3;1-2H3/b5-4-,12-4-,13-5+,26-12-,30-13+,41-30-,42-38-,45-26+,45-42-;
InChIKeyYZDCBJGPASLQOR-DAAJOGEZSA-N
MW659.84 g/mol
LogP11.76
Rot. Bonds5

About ethane;18-methyl-11-[5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]pyrimidin-2-yl]-12-azatricyclo[8.8.0.02,7]octadeca-1(10),2,4,6,8,11,13,15,17-nonaene

ethane;18-methyl-11-[5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]pyrimidin-2-yl]-12-azatricyclo[8.8.0.02,7]octadeca-1(10),2,4,6,8,11,13,15,17-nonaene (PubChem CID 144876829) has the molecular formula C46H37N5 and a molecular weight of 659.84 g/mol. Its IUPAC name is ethane;18-methyl-11-[5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]pyrimidin-2-yl]-12-azatricyclo[8.8.0.02,7]octadeca-1(10),2,4,6,8,11,13,15,17-nonaene.

Molecular Properties

Compound Nameethane;18-methyl-11-[5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]pyrimidin-2-yl]-12-azatricyclo[8.8.0.02,7]octadeca-1(10),2,4,6,8,11,13,15,17-nonaene
PubChem CID144876829
Molecular FormulaC46H37N5
Molecular Weight659.84 g/mol
Exact Mass659.30
IUPAC Nameethane;18-methyl-11-[5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]pyrimidin-2-yl]-12-azatricyclo[8.8.0.02,7]octadeca-1(10),2,4,6,8,11,13,15,17-nonaene
SMILESCC.Cc1cccccnc(-c2ncc(-c3cc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccccc4)n3)cn2)c2ccc3ccccc3c12
InChIInChI=1S/C44H31N5.C2H6/c1-30-13-5-4-12-26-45-42(38-25-24-33-16-10-11-19-37(33)41(30)38)44-46-28-36(29-47-44)40-27-39(48-43(49-40)35-17-8-3-9-18-35)34-22-20-32(21-23-34)31-14-6-2-7-15-31;1-2/h2-29H,1H3;1-2H3/b5-4-,12-4-,13-5+,26-12-,30-13+,41-30-,42-38-,45-26+,45-42-;
InChIKeyYZDCBJGPASLQOR-DAAJOGEZSA-N
XLogP11.76
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.84
LogP ≤ 511.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethane;18-methyl-11-[5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]pyrimidin-2-yl]-12-azatricyclo[8.8.0.02,7]octadeca-1(10),2,4,6,8,11,13,15,17-nonaene with MolForge

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Related Compounds

6-[4-[4-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]phenyl]benzo[k]phenanthridine
CID 122666066
6-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]benzo[k]phenanthridine
CID 122665667
6-[3-[4-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]phenyl]benzo[k]phenanthridine
CID 122665289
6-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]benzo[k]phenanthridine
CID 122666028
6-[4-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]benzo[k]phenanthridine
CID 122665894
4,6-diphenyl-2-[4-(7-phenylbenzo[a]anthracen-12-yl)phenyl]pyrimidine
CID 164799714
6-[3-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine
CID 122666039
1-[4-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)phenyl]isoquinoline
CID 58462262
2-phenyl-4,6-bis[3-phenyl-5-(4-pyridin-2-ylphenyl)phenyl]pyrimidine
CID 134166118
1-phenyl-3-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]benzo[f]quinoline
CID 146185311
6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine
CID 122665637
6-[4-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]benzo[k]phenanthridine
CID 122665665

Frequently Asked Questions

What is the IUPAC name of ethane;18-methyl-11-[5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]pyrimidin-2-yl]-12-azatricyclo[8.8.0.02,7]octadeca-1(10),2,4,6,8,11,13,15,17-nonaene?
The IUPAC name of ethane;18-methyl-11-[5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]pyrimidin-2-yl]-12-azatricyclo[8.8.0.02,7]octadeca-1(10),2,4,6,8,11,13,15,17-nonaene (CID 144876829) is ethane;18-methyl-11-[5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]pyrimidin-2-yl]-12-azatricyclo[8.8.0.02,7]octadeca-1(10),2,4,6,8,11,13,15,17-nonaene.
What is the SMILES notation for ethane;18-methyl-11-[5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]pyrimidin-2-yl]-12-azatricyclo[8.8.0.02,7]octadeca-1(10),2,4,6,8,11,13,15,17-nonaene?
The canonical SMILES for ethane;18-methyl-11-[5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]pyrimidin-2-yl]-12-azatricyclo[8.8.0.02,7]octadeca-1(10),2,4,6,8,11,13,15,17-nonaene is CC.Cc1cccccnc(-c2ncc(-c3cc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccccc4)n3)cn2)c2ccc3ccccc3c12.
What is the InChIKey of ethane;18-methyl-11-[5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]pyrimidin-2-yl]-12-azatricyclo[8.8.0.02,7]octadeca-1(10),2,4,6,8,11,13,15,17-nonaene?
The InChIKey is YZDCBJGPASLQOR-DAAJOGEZSA-N. The full InChI is InChI=1S/C44H31N5.C2H6/c1-30-13-5-4-12-26-45-42(38-25-24-33-16-10-11-19-37(33)41(30)38)44-46-28-36(29-47-44)40-27-39(48-43(49-40)35-17-8-3-9-18-35)34-22-20-32(21-23-34)31-14-6-2-7-15-31;1-2/h2-29H,1H3;1-2H3/b5-4-,12-4-,13-5+,26-12-,30-13+,41-30-,42-38-,45-26+,45-42-;.
What are the key properties of ethane;18-methyl-11-[5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]pyrimidin-2-yl]-12-azatricyclo[8.8.0.02,7]octadeca-1(10),2,4,6,8,11,13,15,17-nonaene?
ethane;18-methyl-11-[5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]pyrimidin-2-yl]-12-azatricyclo[8.8.0.02,7]octadeca-1(10),2,4,6,8,11,13,15,17-nonaene has a molecular weight of 659.84 g/mol, XLogP of 11.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;18-methyl-11-[5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]pyrimidin-2-yl]-12-azatricyclo[8.8.0.02,7]octadeca-1(10),2,4,6,8,11,13,15,17-nonaene is sourced from PubChem (CID 144876829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).