2-(4-methylphenyl)-4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)pyrimidine

C51H30N2O2 — CID 126551430

IUPAC2-(4-methylphenyl)-4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)pyrimidine
SMILESCc1ccc(-c2nc(-c3cc4ccccc4c4c3oc3ccc5ccccc5c34)cc(-c3cc4ccccc4c4c3oc3ccc5ccccc5c34)n2)cc1
InChIInChI=1S/C51H30N2O2/c1-29-18-20-32(21-19-29)51-52-41(39-26-33-12-4-8-16-37(33)47-45-35-14-6-2-10-30(35)22-24-43(45)54-49(39)47)28-42(53-51)40-27-34-13-5-9-17-38(34)48-46-36-15-7-3-11-31(36)23-25-44(46)55-50(40)48/h2-28H,1H3
InChIKeyCDKFHCJGUIHNIS-UHFFFAOYSA-N
MW702.81 g/mol
LogP14.20
Rot. Bonds3

About 2-(4-methylphenyl)-4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)pyrimidine

2-(4-methylphenyl)-4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)pyrimidine (PubChem CID 126551430) has the molecular formula C51H30N2O2 and a molecular weight of 702.81 g/mol. Its IUPAC name is 2-(4-methylphenyl)-4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)pyrimidine.

Molecular Properties

Compound Name2-(4-methylphenyl)-4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)pyrimidine
PubChem CID126551430
Molecular FormulaC51H30N2O2
Molecular Weight702.81 g/mol
Exact Mass702.23
IUPAC Name2-(4-methylphenyl)-4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)pyrimidine
SMILESCc1ccc(-c2nc(-c3cc4ccccc4c4c3oc3ccc5ccccc5c34)cc(-c3cc4ccccc4c4c3oc3ccc5ccccc5c34)n2)cc1
InChIInChI=1S/C51H30N2O2/c1-29-18-20-32(21-19-29)51-52-41(39-26-33-12-4-8-16-37(33)47-45-35-14-6-2-10-30(35)22-24-43(45)54-49(39)47)28-42(53-51)40-27-34-13-5-9-17-38(34)48-46-36-15-7-3-11-31(36)23-25-44(46)55-50(40)48/h2-28H,1H3
InChIKeyCDKFHCJGUIHNIS-UHFFFAOYSA-N
XLogP14.20
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.81
LogP ≤ 514.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(4-methylphenyl)-4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)pyrimidine with MolForge

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Related Compounds

4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)-2-phenanthren-9-ylpyrimidine
CID 126550918
2-[4-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-4,6-diphenylpyrimidine
CID 126764196
2-[10-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)anthracen-9-yl]-4,6-diphenyl-1,3,5-triazine
CID 126764227
2-(25-oxahexacyclo[12.11.0.02,11.03,8.015,24.016,21]pentacosa-1,3,5,7,9,11,13,15(24),16,18,20,22-dodecaen-13-yl)-4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 166845546
4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)-2-phenanthren-9-ylpyrimidine;2-dibenzofuran-1-yl-4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)pyrimidine;2-dibenzothiophen-2-yl-4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)pyrimidine
CID 159881511
6-(4-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene
CID 139469551
4-(12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-20-yl)-6-(3-phenylphenyl)-2-[4-[3-phenyl-5-(3-phenylphenyl)phenyl]phenyl]pyrimidine
CID 174304517
2-[11-(4-naphthalen-2-ylphenyl)naphtho[2,1-b][1]benzofuran-8-yl]-4,6-diphenyl-1,3,5-triazine
CID 166867385
13-[4-phenanthren-3-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-4,11-dioxa-6-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),5,8,13,15,17,19-nonaene
CID 177086391
17-methyl-12,20-dioxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17-nonaen-21-one
CID 118531175
10-[3-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]phenyl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 130188801
2-[8-(3-naphthalen-2-ylphenyl)naphtho[2,1-b][1]benzofuran-11-yl]-4,6-diphenyl-1,3,5-triazine
CID 171757245

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)pyrimidine?
The IUPAC name of 2-(4-methylphenyl)-4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)pyrimidine (CID 126551430) is 2-(4-methylphenyl)-4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)pyrimidine.
What is the SMILES notation for 2-(4-methylphenyl)-4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)pyrimidine?
The canonical SMILES for 2-(4-methylphenyl)-4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)pyrimidine is Cc1ccc(-c2nc(-c3cc4ccccc4c4c3oc3ccc5ccccc5c34)cc(-c3cc4ccccc4c4c3oc3ccc5ccccc5c34)n2)cc1.
What is the InChIKey of 2-(4-methylphenyl)-4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)pyrimidine?
The InChIKey is CDKFHCJGUIHNIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H30N2O2/c1-29-18-20-32(21-19-29)51-52-41(39-26-33-12-4-8-16-37(33)47-45-35-14-6-2-10-30(35)22-24-43(45)54-49(39)47)28-42(53-51)40-27-34-13-5-9-17-38(34)48-46-36-15-7-3-11-31(36)23-25-44(46)55-50(40)48/h2-28H,1H3.
What are the key properties of 2-(4-methylphenyl)-4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)pyrimidine?
2-(4-methylphenyl)-4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)pyrimidine has a molecular weight of 702.81 g/mol, XLogP of 14.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)pyrimidine is sourced from PubChem (CID 126551430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).