N-[2-[4-(10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-21-yl)phenyl]-7-methylquinolin-8-yl]prop-2-en-1-imine

C51H35N3 — CID 129127713

IUPACN-[2-[4-(10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-21-yl)phenyl]-7-methylquinolin-8-yl]prop-2-en-1-imine
SMILESC=C/C=N/c1c(C)ccc2ccc(-c3ccc(-c4nc5ccccc5c5cc6c(cc45)-c4ccccc4C6(c4ccccc4)c4ccccc4)cc3)nc12
InChIInChI=1S/C51H35N3/c1-3-30-52-48-33(2)22-23-36-28-29-46(53-50(36)48)34-24-26-35(27-25-34)49-43-31-42-39-18-10-12-20-44(39)51(37-14-6-4-7-15-37,38-16-8-5-9-17-38)45(42)32-41(43)40-19-11-13-21-47(40)54-49/h3-32H,1H2,2H3/b52-30+
InChIKeyPVBOIQSADZLAMX-CJYLPWEZSA-N
MW689.86 g/mol
LogP12.83
Rot. Bonds6

About N-[2-[4-(10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-21-yl)phenyl]-7-methylquinolin-8-yl]prop-2-en-1-imine

N-[2-[4-(10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-21-yl)phenyl]-7-methylquinolin-8-yl]prop-2-en-1-imine (PubChem CID 129127713) has the molecular formula C51H35N3 and a molecular weight of 689.86 g/mol. Its IUPAC name is N-[2-[4-(10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-21-yl)phenyl]-7-methylquinolin-8-yl]prop-2-en-1-imine.

Molecular Properties

Compound NameN-[2-[4-(10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-21-yl)phenyl]-7-methylquinolin-8-yl]prop-2-en-1-imine
PubChem CID129127713
Molecular FormulaC51H35N3
Molecular Weight689.86 g/mol
Exact Mass689.28
IUPAC NameN-[2-[4-(10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-21-yl)phenyl]-7-methylquinolin-8-yl]prop-2-en-1-imine
SMILESC=C/C=N/c1c(C)ccc2ccc(-c3ccc(-c4nc5ccccc5c5cc6c(cc45)-c4ccccc4C6(c4ccccc4)c4ccccc4)cc3)nc12
InChIInChI=1S/C51H35N3/c1-3-30-52-48-33(2)22-23-36-28-29-46(53-50(36)48)34-24-26-35(27-25-34)49-43-31-42-39-18-10-12-20-44(39)51(37-14-6-4-7-15-37,38-16-8-5-9-17-38)45(42)32-41(43)40-19-11-13-21-47(40)54-49/h3-32H,1H2,2H3/b52-30+
InChIKeyPVBOIQSADZLAMX-CJYLPWEZSA-N
XLogP12.83
TPSA38.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.86
LogP ≤ 512.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze N-[2-[4-(10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-21-yl)phenyl]-7-methylquinolin-8-yl]prop-2-en-1-imine with MolForge

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Related Compounds

N-[2-[4-[4-(10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-21-yl)phenyl]phenyl]-7-methylquinolin-8-yl]prop-2-en-1-imine
CID 129127858
10,10-diphenyl-21-[4-[10-(9-phenyl-1,10-phenanthrolin-2-yl)anthracen-9-yl]phenyl]-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 146231021
10,10-diphenyl-21-[4-[7-(9-phenyl-1,10-phenanthrolin-2-yl)triphenylen-2-yl]phenyl]-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 146231018
10,10-diphenyl-21-[3-[7-(9-phenyl-1,10-phenanthrolin-2-yl)phenanthren-3-yl]phenyl]-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 146231028
14-[3-[4-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-10,10-diphenyl-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 129124156
10,10-diphenyl-14-(4-pyridin-2-ylphenyl)-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 129124209
10,10-diphenyl-14-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;10,10-diphenyl-14-[4-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;14-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-10,10-diphenyl-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 159106365
21-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-thioxanthene]
CID 163680319
21-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 129124319
21-[4-[6-(1,10-phenanthrolin-5-yl)quinolin-2-yl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 146408697
21-(4-diphenylphosphorylphenyl)-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 129123984
10,10-diphenyl-14-[3-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;10,10-diphenyl-14-[3-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;14-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-10,10-diphenyl-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 157211890

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-21-yl)phenyl]-7-methylquinolin-8-yl]prop-2-en-1-imine?
The IUPAC name of N-[2-[4-(10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-21-yl)phenyl]-7-methylquinolin-8-yl]prop-2-en-1-imine (CID 129127713) is N-[2-[4-(10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-21-yl)phenyl]-7-methylquinolin-8-yl]prop-2-en-1-imine.
What is the SMILES notation for N-[2-[4-(10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-21-yl)phenyl]-7-methylquinolin-8-yl]prop-2-en-1-imine?
The canonical SMILES for N-[2-[4-(10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-21-yl)phenyl]-7-methylquinolin-8-yl]prop-2-en-1-imine is C=C/C=N/c1c(C)ccc2ccc(-c3ccc(-c4nc5ccccc5c5cc6c(cc45)-c4ccccc4C6(c4ccccc4)c4ccccc4)cc3)nc12.
What is the InChIKey of N-[2-[4-(10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-21-yl)phenyl]-7-methylquinolin-8-yl]prop-2-en-1-imine?
The InChIKey is PVBOIQSADZLAMX-CJYLPWEZSA-N. The full InChI is InChI=1S/C51H35N3/c1-3-30-52-48-33(2)22-23-36-28-29-46(53-50(36)48)34-24-26-35(27-25-34)49-43-31-42-39-18-10-12-20-44(39)51(37-14-6-4-7-15-37,38-16-8-5-9-17-38)45(42)32-41(43)40-19-11-13-21-47(40)54-49/h3-32H,1H2,2H3/b52-30+.
What are the key properties of N-[2-[4-(10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-21-yl)phenyl]-7-methylquinolin-8-yl]prop-2-en-1-imine?
N-[2-[4-(10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-21-yl)phenyl]-7-methylquinolin-8-yl]prop-2-en-1-imine has a molecular weight of 689.86 g/mol, XLogP of 12.83, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-21-yl)phenyl]-7-methylquinolin-8-yl]prop-2-en-1-imine is sourced from PubChem (CID 129127713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).