2-[3-[16-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-6-yl]phenyl]-4,6-diphenylpyrimidine

C62H38N4O2 — CID 67952807

IUPAC2-[3-[16-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-6-yl]phenyl]-4,6-diphenylpyrimidine
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4ccc5oc6cc7c(cc6c5c4)oc4ccc(-c5cccc(-c6nc(-c8ccccc8)cc(-c8ccccc8)n6)c5)cc47)c3)n2)cc1
InChIInChI=1S/C62H38N4O2/c1-5-15-39(16-6-1)53-37-54(40-17-7-2-8-18-40)64-61(63-53)47-25-13-23-43(31-47)45-27-29-57-49(33-45)51-35-60-52(36-59(51)67-57)50-34-46(28-30-58(50)68-60)44-24-14-26-48(32-44)62-65-55(41-19-9-3-10-20-41)38-56(66-62)42-21-11-4-12-22-42/h1-38H
InChIKeyQRVDWNWERJWFEN-UHFFFAOYSA-N
MW871.01 g/mol
LogP16.40
Rot. Bonds8

About 2-[3-[16-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-6-yl]phenyl]-4,6-diphenylpyrimidine

2-[3-[16-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-6-yl]phenyl]-4,6-diphenylpyrimidine (PubChem CID 67952807) has the molecular formula C62H38N4O2 and a molecular weight of 871.01 g/mol. Its IUPAC name is 2-[3-[16-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-6-yl]phenyl]-4,6-diphenylpyrimidine.

Molecular Properties

Compound Name2-[3-[16-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-6-yl]phenyl]-4,6-diphenylpyrimidine
PubChem CID67952807
Molecular FormulaC62H38N4O2
Molecular Weight871.01 g/mol
Exact Mass870.30
IUPAC Name2-[3-[16-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-6-yl]phenyl]-4,6-diphenylpyrimidine
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4ccc5oc6cc7c(cc6c5c4)oc4ccc(-c5cccc(-c6nc(-c8ccccc8)cc(-c8ccccc8)n6)c5)cc47)c3)n2)cc1
InChIInChI=1S/C62H38N4O2/c1-5-15-39(16-6-1)53-37-54(40-17-7-2-8-18-40)64-61(63-53)47-25-13-23-43(31-47)45-27-29-57-49(33-45)51-35-60-52(36-59(51)67-57)50-34-46(28-30-58(50)68-60)44-24-14-26-48(32-44)62-65-55(41-19-9-3-10-20-41)38-56(66-62)42-21-11-4-12-22-42/h1-38H
InChIKeyQRVDWNWERJWFEN-UHFFFAOYSA-N
XLogP16.40
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.01
LogP ≤ 516.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[3-[16-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-6-yl]phenyl]-4,6-diphenylpyrimidine with MolForge

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Related Compounds

4-dibenzofuran-2-yl-6-dibenzofuran-3-yl-2-[3-(3-phenylphenyl)phenyl]pyrimidine
CID 169280081
4-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)-2,6-diphenylpyrimidine
CID 154600192
4-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)-6-phenyl-2-(3-phenylphenyl)pyrimidine
CID 167567887
4-(3-dibenzofuran-2-ylphenyl)-6-[3,5-di(dibenzofuran-2-yl)phenyl]-2-phenylpyrimidine;4-[3,5-di(dibenzofuran-2-yl)phenyl]-2-phenyl-6-[3-(3-phenylphenyl)phenyl]pyrimidine;4-[3,5-di(dibenzofuran-2-yl)phenyl]-2-phenyl-6-[3-(4-phenylphenyl)phenyl]pyrimidine;4-[3,5-di(dibenzofuran-2-yl)phenyl]-2-phenyl-6-[4-(3-phenylphenyl)phenyl]pyrimidine
CID 160871906
4-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]-5-dibenzofuran-2-ylphenyl]-2,6-bis(4-phenylphenyl)pyrimidine
CID 153316082
2-[3-(6,18-diphenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-12-yl)phenyl]-4,6-diphenylpyrimidine
CID 59146935
4-(3-dibenzofuran-3-ylphenyl)-6-[3-dibenzofuran-2-yl-5-(3-phenylphenyl)phenyl]-2-phenylpyrimidine
CID 171583600
2-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)-4-phenyl-6-pyridin-4-ylpyrimidine
CID 154599981
2-phenyl-4-(7-phenyldibenzofuran-2-yl)-6-[3-[3-(3-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 139549251
2-phenyl-4-[8-(3-phenylphenyl)dibenzofuran-3-yl]-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 171597223
2-phenyl-4-(4-phenylphenyl)-6-[3-[7-(3-phenylphenyl)dibenzofuran-2-yl]phenyl]-1,3,5-triazine
CID 155773210
2-phenyl-4-(8-phenyldibenzofuran-3-yl)-6-[3-[3-(3-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 155773119

Frequently Asked Questions

What is the IUPAC name of 2-[3-[16-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-6-yl]phenyl]-4,6-diphenylpyrimidine?
The IUPAC name of 2-[3-[16-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-6-yl]phenyl]-4,6-diphenylpyrimidine (CID 67952807) is 2-[3-[16-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-6-yl]phenyl]-4,6-diphenylpyrimidine.
What is the SMILES notation for 2-[3-[16-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-6-yl]phenyl]-4,6-diphenylpyrimidine?
The canonical SMILES for 2-[3-[16-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-6-yl]phenyl]-4,6-diphenylpyrimidine is c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4ccc5oc6cc7c(cc6c5c4)oc4ccc(-c5cccc(-c6nc(-c8ccccc8)cc(-c8ccccc8)n6)c5)cc47)c3)n2)cc1.
What is the InChIKey of 2-[3-[16-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-6-yl]phenyl]-4,6-diphenylpyrimidine?
The InChIKey is QRVDWNWERJWFEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H38N4O2/c1-5-15-39(16-6-1)53-37-54(40-17-7-2-8-18-40)64-61(63-53)47-25-13-23-43(31-47)45-27-29-57-49(33-45)51-35-60-52(36-59(51)67-57)50-34-46(28-30-58(50)68-60)44-24-14-26-48(32-44)62-65-55(41-19-9-3-10-20-41)38-56(66-62)42-21-11-4-12-22-42/h1-38H.
What are the key properties of 2-[3-[16-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-6-yl]phenyl]-4,6-diphenylpyrimidine?
2-[3-[16-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-6-yl]phenyl]-4,6-diphenylpyrimidine has a molecular weight of 871.01 g/mol, XLogP of 16.40, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[16-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-6-yl]phenyl]-4,6-diphenylpyrimidine is sourced from PubChem (CID 67952807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).