4,6-diphenyl-2-[4-(5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,1'-cyclohexane]-5-yl)phenyl]pyrimidine

C53H40N2O — CID 169291025

IUPAC4,6-diphenyl-2-[4-(5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,1'-cyclohexane]-5-yl)phenyl]pyrimidine
SMILESC1=CC(c2ccccc2)(c2ccc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc2)Oc2c1c1c(c3ccccc23)-c2ccccc2C12CCCCC2
InChIInChI=1S/C53H40N2O/c1-5-17-36(18-6-1)46-35-47(37-19-7-2-8-20-37)55-51(54-46)38-27-29-40(30-28-38)53(39-21-9-3-10-22-39)34-31-44-49-48(41-23-11-12-24-42(41)50(44)56-53)43-25-13-14-26-45(43)52(49)32-15-4-16-33-52/h1-3,5-14,17-31,34-35H,4,15-16,32-33H2
InChIKeyQSBSNNAUIVZREL-UHFFFAOYSA-N
MW720.92 g/mol
LogP13.21
Rot. Bonds5

About 4,6-diphenyl-2-[4-(5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,1'-cyclohexane]-5-yl)phenyl]pyrimidine

4,6-diphenyl-2-[4-(5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,1'-cyclohexane]-5-yl)phenyl]pyrimidine (PubChem CID 169291025) has the molecular formula C53H40N2O and a molecular weight of 720.92 g/mol. Its IUPAC name is 4,6-diphenyl-2-[4-(5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,1'-cyclohexane]-5-yl)phenyl]pyrimidine.

Molecular Properties

Compound Name4,6-diphenyl-2-[4-(5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,1'-cyclohexane]-5-yl)phenyl]pyrimidine
PubChem CID169291025
Molecular FormulaC53H40N2O
Molecular Weight720.92 g/mol
Exact Mass720.31
IUPAC Name4,6-diphenyl-2-[4-(5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,1'-cyclohexane]-5-yl)phenyl]pyrimidine
SMILESC1=CC(c2ccccc2)(c2ccc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc2)Oc2c1c1c(c3ccccc23)-c2ccccc2C12CCCCC2
InChIInChI=1S/C53H40N2O/c1-5-17-36(18-6-1)46-35-47(37-19-7-2-8-20-37)55-51(54-46)38-27-29-40(30-28-38)53(39-21-9-3-10-22-39)34-31-44-49-48(41-23-11-12-24-42(41)50(44)56-53)43-25-13-14-26-45(43)52(49)32-15-4-16-33-52/h1-3,5-14,17-31,34-35H,4,15-16,32-33H2
InChIKeyQSBSNNAUIVZREL-UHFFFAOYSA-N
XLogP13.21
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.92
LogP ≤ 513.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4,6-diphenyl-2-[4-(5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,1'-cyclohexane]-5-yl)phenyl]pyrimidine with MolForge

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Related Compounds

5-phenyl-5-(4-phenylphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,1'-cycloheptane]
CID 177083169
4-[4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,1'-cycloheptane]-5-yl]phenyl]morpholine
CID 169290992
18-fluoro-5-phenyl-5-(4-phenylphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-21,1'-cyclopentane]
CID 177090961
1-[4-(5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,1'-cyclooctane]-5-yl)phenyl]piperidine
CID 58184620
5,5-bis(4-methylphenyl)-1',1'-diphenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,4'-cyclohexane]
CID 122674494
2-[4-[5-(3,5-difluorophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenyl]-4,6-diphenylpyrimidine
CID 169290949
18-fluoro-5-(4-methoxyphenyl)-5-(4-phenylphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-21,1'-cyclopentane]
CID 177090972
1',1',5',5'-tetramethyl-5,5-diphenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,3'-cyclohexane]
CID 177083226
1,2-dibutyl-1-[4-(5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,1'-cyclooctane]-5-yl)phenyl]hydrazine
CID 145464337
4-(10,18-dimethoxy-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene-21,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-5-yl)-N,N-dimethylaniline;N,N-dimethyl-4-(5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,1'-cyclooctane]-5-yl)aniline
CID 161103353
5-(4-methoxyphenyl)-1',1',5',5'-tetramethyl-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,3'-cyclohexane]
CID 177083148
5-(9,9-dimethylfluoren-2-yl)-1',1',5',5'-tetramethyl-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,3'-cyclohexane]
CID 177083225

Frequently Asked Questions

What is the IUPAC name of 4,6-diphenyl-2-[4-(5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,1'-cyclohexane]-5-yl)phenyl]pyrimidine?
The IUPAC name of 4,6-diphenyl-2-[4-(5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,1'-cyclohexane]-5-yl)phenyl]pyrimidine (CID 169291025) is 4,6-diphenyl-2-[4-(5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,1'-cyclohexane]-5-yl)phenyl]pyrimidine.
What is the SMILES notation for 4,6-diphenyl-2-[4-(5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,1'-cyclohexane]-5-yl)phenyl]pyrimidine?
The canonical SMILES for 4,6-diphenyl-2-[4-(5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,1'-cyclohexane]-5-yl)phenyl]pyrimidine is C1=CC(c2ccccc2)(c2ccc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc2)Oc2c1c1c(c3ccccc23)-c2ccccc2C12CCCCC2.
What is the InChIKey of 4,6-diphenyl-2-[4-(5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,1'-cyclohexane]-5-yl)phenyl]pyrimidine?
The InChIKey is QSBSNNAUIVZREL-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H40N2O/c1-5-17-36(18-6-1)46-35-47(37-19-7-2-8-20-37)55-51(54-46)38-27-29-40(30-28-38)53(39-21-9-3-10-22-39)34-31-44-49-48(41-23-11-12-24-42(41)50(44)56-53)43-25-13-14-26-45(43)52(49)32-15-4-16-33-52/h1-3,5-14,17-31,34-35H,4,15-16,32-33H2.
What are the key properties of 4,6-diphenyl-2-[4-(5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,1'-cyclohexane]-5-yl)phenyl]pyrimidine?
4,6-diphenyl-2-[4-(5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,1'-cyclohexane]-5-yl)phenyl]pyrimidine has a molecular weight of 720.92 g/mol, XLogP of 13.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-diphenyl-2-[4-(5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,1'-cyclohexane]-5-yl)phenyl]pyrimidine is sourced from PubChem (CID 169291025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).