7-N-(2-fluoro-4,6-diphenylphenyl)-3,22-dimethylidene-18-N-naphthalen-2-yl-7-N-phenyl-18-N-pyridin-2-yl-10,21-dioxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2(11),4(9),5,7,12,15(20),16,18-nonaene-7,18-diamine

C61H40FN3O2 — CID 118027699

IUPAC7-N-(2-fluoro-4,6-diphenylphenyl)-3,22-dimethylidene-18-N-naphthalen-2-yl-7-N-phenyl-18-N-pyridin-2-yl-10,21-dioxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2(11),4(9),5,7,12,15(20),16,18-nonaene-7,18-diamine
SMILESC=C1c2ccc(N(c3ccccc3)c3c(F)cc(-c4ccccc4)cc3-c3ccccc3)cc2Oc2ccc3c(c21)C(=C)Oc1cc(N(c2ccc4ccccc4c2)c2ccccn2)ccc1-3
InChIInChI=1S/C61H40FN3O2/c1-39-50-29-27-49(65(46-22-10-5-11-23-46)61-53(43-19-8-4-9-20-43)35-45(36-54(61)62)41-16-6-3-7-17-41)38-56(50)67-55-32-31-52-51-30-28-48(37-57(51)66-40(2)60(52)59(39)55)64(58-24-14-15-33-63-58)47-26-25-42-18-12-13-21-44(42)34-47/h3-38H,1-2H2
InChIKeyPFJCIAKGCCWPNR-UHFFFAOYSA-N
MW866.01 g/mol
LogP16.84
Rot. Bonds8

About 7-N-(2-fluoro-4,6-diphenylphenyl)-3,22-dimethylidene-18-N-naphthalen-2-yl-7-N-phenyl-18-N-pyridin-2-yl-10,21-dioxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2(11),4(9),5,7,12,15(20),16,18-nonaene-7,18-diamine

7-N-(2-fluoro-4,6-diphenylphenyl)-3,22-dimethylidene-18-N-naphthalen-2-yl-7-N-phenyl-18-N-pyridin-2-yl-10,21-dioxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2(11),4(9),5,7,12,15(20),16,18-nonaene-7,18-diamine (PubChem CID 118027699) has the molecular formula C61H40FN3O2 and a molecular weight of 866.01 g/mol. Its IUPAC name is 7-N-(2-fluoro-4,6-diphenylphenyl)-3,22-dimethylidene-18-N-naphthalen-2-yl-7-N-phenyl-18-N-pyridin-2-yl-10,21-dioxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2(11),4(9),5,7,12,15(20),16,18-nonaene-7,18-diamine.

Molecular Properties

Compound Name7-N-(2-fluoro-4,6-diphenylphenyl)-3,22-dimethylidene-18-N-naphthalen-2-yl-7-N-phenyl-18-N-pyridin-2-yl-10,21-dioxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2(11),4(9),5,7,12,15(20),16,18-nonaene-7,18-diamine
PubChem CID118027699
Molecular FormulaC61H40FN3O2
Molecular Weight866.01 g/mol
Exact Mass865.31
IUPAC Name7-N-(2-fluoro-4,6-diphenylphenyl)-3,22-dimethylidene-18-N-naphthalen-2-yl-7-N-phenyl-18-N-pyridin-2-yl-10,21-dioxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2(11),4(9),5,7,12,15(20),16,18-nonaene-7,18-diamine
SMILESC=C1c2ccc(N(c3ccccc3)c3c(F)cc(-c4ccccc4)cc3-c3ccccc3)cc2Oc2ccc3c(c21)C(=C)Oc1cc(N(c2ccc4ccccc4c2)c2ccccn2)ccc1-3
InChIInChI=1S/C61H40FN3O2/c1-39-50-29-27-49(65(46-22-10-5-11-23-46)61-53(43-19-8-4-9-20-43)35-45(36-54(61)62)41-16-6-3-7-17-41)38-56(50)67-55-32-31-52-51-30-28-48(37-57(51)66-40(2)60(52)59(39)55)64(58-24-14-15-33-63-58)47-26-25-42-18-12-13-21-44(42)34-47/h3-38H,1-2H2
InChIKeyPFJCIAKGCCWPNR-UHFFFAOYSA-N
XLogP16.84
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.01
LogP ≤ 516.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-N-(2-fluoro-4,6-diphenylphenyl)-3,22-dimethylidene-18-N-naphthalen-2-yl-7-N-phenyl-18-N-pyridin-2-yl-10,21-dioxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2(11),4(9),5,7,12,15(20),16,18-nonaene-7,18-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-N-(2-fluoro-4,6-diphenylphenyl)-3,22-dimethylidene-18-N-naphthalen-2-yl-7-N-phenyl-18-N-pyridin-2-yl-10,21-dioxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2(11),4(9),5,7,12,15(20),16,18-nonaene-7,18-diamine?
The IUPAC name of 7-N-(2-fluoro-4,6-diphenylphenyl)-3,22-dimethylidene-18-N-naphthalen-2-yl-7-N-phenyl-18-N-pyridin-2-yl-10,21-dioxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2(11),4(9),5,7,12,15(20),16,18-nonaene-7,18-diamine (CID 118027699) is 7-N-(2-fluoro-4,6-diphenylphenyl)-3,22-dimethylidene-18-N-naphthalen-2-yl-7-N-phenyl-18-N-pyridin-2-yl-10,21-dioxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2(11),4(9),5,7,12,15(20),16,18-nonaene-7,18-diamine.
What is the SMILES notation for 7-N-(2-fluoro-4,6-diphenylphenyl)-3,22-dimethylidene-18-N-naphthalen-2-yl-7-N-phenyl-18-N-pyridin-2-yl-10,21-dioxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2(11),4(9),5,7,12,15(20),16,18-nonaene-7,18-diamine?
The canonical SMILES for 7-N-(2-fluoro-4,6-diphenylphenyl)-3,22-dimethylidene-18-N-naphthalen-2-yl-7-N-phenyl-18-N-pyridin-2-yl-10,21-dioxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2(11),4(9),5,7,12,15(20),16,18-nonaene-7,18-diamine is C=C1c2ccc(N(c3ccccc3)c3c(F)cc(-c4ccccc4)cc3-c3ccccc3)cc2Oc2ccc3c(c21)C(=C)Oc1cc(N(c2ccc4ccccc4c2)c2ccccn2)ccc1-3.
What is the InChIKey of 7-N-(2-fluoro-4,6-diphenylphenyl)-3,22-dimethylidene-18-N-naphthalen-2-yl-7-N-phenyl-18-N-pyridin-2-yl-10,21-dioxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2(11),4(9),5,7,12,15(20),16,18-nonaene-7,18-diamine?
The InChIKey is PFJCIAKGCCWPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H40FN3O2/c1-39-50-29-27-49(65(46-22-10-5-11-23-46)61-53(43-19-8-4-9-20-43)35-45(36-54(61)62)41-16-6-3-7-17-41)38-56(50)67-55-32-31-52-51-30-28-48(37-57(51)66-40(2)60(52)59(39)55)64(58-24-14-15-33-63-58)47-26-25-42-18-12-13-21-44(42)34-47/h3-38H,1-2H2.
What are the key properties of 7-N-(2-fluoro-4,6-diphenylphenyl)-3,22-dimethylidene-18-N-naphthalen-2-yl-7-N-phenyl-18-N-pyridin-2-yl-10,21-dioxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2(11),4(9),5,7,12,15(20),16,18-nonaene-7,18-diamine?
7-N-(2-fluoro-4,6-diphenylphenyl)-3,22-dimethylidene-18-N-naphthalen-2-yl-7-N-phenyl-18-N-pyridin-2-yl-10,21-dioxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2(11),4(9),5,7,12,15(20),16,18-nonaene-7,18-diamine has a molecular weight of 866.01 g/mol, XLogP of 16.84, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-(2-fluoro-4,6-diphenylphenyl)-3,22-dimethylidene-18-N-naphthalen-2-yl-7-N-phenyl-18-N-pyridin-2-yl-10,21-dioxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2(11),4(9),5,7,12,15(20),16,18-nonaene-7,18-diamine is sourced from PubChem (CID 118027699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).