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

C57H48N4O2 — CID 169290992

IUPAC4-[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
SMILESC1=CC(c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2)(c2ccc(N3CCOCC3)cc2)Oc2c1c1c(c3ccccc23)-c2ccccc2C12CCCCCC2
InChIInChI=1S/C57H48N4O2/c1-2-14-33-56(32-13-1)49-22-12-11-21-47(49)50-45-19-9-10-20-46(45)52-48(51(50)56)31-34-57(63-52,43-27-29-44(30-28-43)61-35-37-62-38-36-61)42-25-23-41(24-26-42)55-59-53(39-15-5-3-6-16-39)58-54(60-55)40-17-7-4-8-18-40/h3-12,15-31,34H,1-2,13-14,32-33,35-38H2
InChIKeyFOMRLWJQDVNWKV-UHFFFAOYSA-N
MW821.04 g/mol
LogP12.83
Rot. Bonds6

About 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

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 (PubChem CID 169290992) has the molecular formula C57H48N4O2 and a molecular weight of 821.04 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID169290992
Molecular FormulaC57H48N4O2
Molecular Weight821.04 g/mol
Exact Mass820.38
IUPAC Name4-[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
SMILESC1=CC(c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2)(c2ccc(N3CCOCC3)cc2)Oc2c1c1c(c3ccccc23)-c2ccccc2C12CCCCCC2
InChIInChI=1S/C57H48N4O2/c1-2-14-33-56(32-13-1)49-22-12-11-21-47(49)50-45-19-9-10-20-46(45)52-48(51(50)56)31-34-57(63-52,43-27-29-44(30-28-43)61-35-37-62-38-36-61)42-25-23-41(24-26-42)55-59-53(39-15-5-3-6-16-39)58-54(60-55)40-17-7-4-8-18-40/h3-12,15-31,34H,1-2,13-14,32-33,35-38H2
InChIKeyFOMRLWJQDVNWKV-UHFFFAOYSA-N
XLogP12.83
TPSA60.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.04
LogP ≤ 512.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
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
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
2-[4-[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'-cyclopropane]-5-yl)phenyl]piperazin-1-yl]ethanol
CID 138614688
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
4-[4-(18,21,21-trimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl)phenyl]morpholine
CID 142468683
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
4-[5-(4-morpholin-4-ylphenyl)-5-phenylspiro[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-21,10'-bicyclo[4.3.1]decane]-18-yl]morpholine
CID 142081128
4-[4-[21,21-dimethyl-5-phenyl-18-[2-(trifluoromethyl)phenyl]-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]phenyl]morpholine
CID 66935313
4-[4-(21,21-diethyl-10-morpholin-4-yl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-5-yl)phenyl]morpholine
CID 168851879
4-[4-[21-methyl-5-phenyl-21-[[2-(trifluoromethyl)phenyl]methyl]-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]morpholine
CID 71294414
4-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-10-morpholin-4-yl-18-phenyl-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-nonaen-5-yl]phenyl]morpholine
CID 168851819

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1=CC(c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2)(c2ccc(N3CCOCC3)cc2)Oc2c1c1c(c3ccccc23)-c2ccccc2C12CCCCCC2.
What is the InChIKey of 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?
The InChIKey is FOMRLWJQDVNWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H48N4O2/c1-2-14-33-56(32-13-1)49-22-12-11-21-47(49)50-45-19-9-10-20-46(45)52-48(51(50)56)31-34-57(63-52,43-27-29-44(30-28-43)61-35-37-62-38-36-61)42-25-23-41(24-26-42)55-59-53(39-15-5-3-6-16-39)58-54(60-55)40-17-7-4-8-18-40/h3-12,15-31,34H,1-2,13-14,32-33,35-38H2.
What are the key properties of 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?
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 has a molecular weight of 821.04 g/mol, XLogP of 12.83, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169290992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).