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

C42H26N2O — CID 126764196

IUPAC2-[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
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4cc5ccccc5c5c4oc4ccc6ccccc6c45)cc3)n2)cc1
InChIInChI=1S/C42H26N2O/c1-3-12-29(13-4-1)36-26-37(30-14-5-2-6-15-30)44-42(43-36)31-21-19-28(20-22-31)35-25-32-16-8-10-18-34(32)40-39-33-17-9-7-11-27(33)23-24-38(39)45-41(35)40/h1-26H
InChIKeyLORORGKFHKUSBX-UHFFFAOYSA-N
MW574.68 g/mol
LogP11.35
Rot. Bonds4

About 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

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 (PubChem CID 126764196) has the molecular formula C42H26N2O and a molecular weight of 574.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID126764196
Molecular FormulaC42H26N2O
Molecular Weight574.68 g/mol
Exact Mass574.20
IUPAC Name2-[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
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4cc5ccccc5c5c4oc4ccc6ccccc6c45)cc3)n2)cc1
InChIInChI=1S/C42H26N2O/c1-3-12-29(13-4-1)36-26-37(30-14-5-2-6-15-30)44-42(43-36)31-21-19-28(20-22-31)35-25-32-16-8-10-18-34(32)40-39-33-17-9-7-11-27(33)23-24-38(39)45-41(35)40/h1-26H
InChIKeyLORORGKFHKUSBX-UHFFFAOYSA-N
XLogP11.35
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.68
LogP ≤ 511.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

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
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
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-(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-diphenyl-2-[10-(4-phenylnaphthalen-1-yl)naphtho[2,1-b][1]benzofuran-8-yl]pyrimidine
CID 167402239
2-[11-(4-naphthalen-2-ylphenyl)naphtho[2,1-b][1]benzofuran-8-yl]-4,6-diphenyl-1,3,5-triazine
CID 166867385
4-naphthalen-2-yl-2-phenyl-6-(6-phenylnaphtho[1,2-b][1]benzofuran-9-yl)pyrimidine
CID 169048803
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-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-naphtho[2,1-b][1]benzofuran-10-yl-6-phenyl-1,3,5-triazine
CID 154613999
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
1-phenyl-3-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]benzo[f]quinoline
CID 146185311
N-[3-[11-(2,6-diphenylpyrimidin-4-yl)naphtho[2,1-b][1]benzofuran-6-yl]phenyl]-N-phenylnaphthalen-2-amine
CID 156549157

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4cc5ccccc5c5c4oc4ccc6ccccc6c45)cc3)n2)cc1.
What is the InChIKey of 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?
The InChIKey is LORORGKFHKUSBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26N2O/c1-3-12-29(13-4-1)36-26-37(30-14-5-2-6-15-30)44-42(43-36)31-21-19-28(20-22-31)35-25-32-16-8-10-18-34(32)40-39-33-17-9-7-11-27(33)23-24-38(39)45-41(35)40/h1-26H.
What are the key properties of 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?
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 has a molecular weight of 574.68 g/mol, XLogP of 11.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126764196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).