N-benzhydryl-10,18-bis[4-(trifluoromethyl)phenyl]-13,15-diazapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,13,18,20,22,24-undecaen-14-amine

C50H35F6N3 — CID 11343306

IUPACN-benzhydryl-10,18-bis[4-(trifluoromethyl)phenyl]-13,15-diazapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,13,18,20,22,24-undecaen-14-amine
SMILESFC(F)(F)c1ccc(-c2cc3ccccc3c3c2C/N=C(/NC(c2ccccc2)c2ccccc2)NCc2c(-c4ccc(C(F)(F)F)cc4)cc4ccccc4c2-3)cc1
InChIInChI=1S/C50H35F6N3/c51-49(52,53)37-23-19-31(20-24-37)41-27-35-15-7-9-17-39(35)45-43(41)29-57-48(59-47(33-11-3-1-4-12-33)34-13-5-2-6-14-34)58-30-44-42(28-36-16-8-10-18-40(36)46(44)45)32-21-25-38(26-22-32)50(54,55)56/h1-28,47H,29-30H2,(H2,57,58,59)
InChIKeyRAZLBRYAXIYCJB-UHFFFAOYSA-N
MW791.84 g/mol
LogP13.37
Rot. Bonds5

About N-benzhydryl-10,18-bis[4-(trifluoromethyl)phenyl]-13,15-diazapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,13,18,20,22,24-undecaen-14-amine

N-benzhydryl-10,18-bis[4-(trifluoromethyl)phenyl]-13,15-diazapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,13,18,20,22,24-undecaen-14-amine (PubChem CID 11343306) has the molecular formula C50H35F6N3 and a molecular weight of 791.84 g/mol. Its IUPAC name is N-benzhydryl-10,18-bis[4-(trifluoromethyl)phenyl]-13,15-diazapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,13,18,20,22,24-undecaen-14-amine.

Molecular Properties

Compound NameN-benzhydryl-10,18-bis[4-(trifluoromethyl)phenyl]-13,15-diazapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,13,18,20,22,24-undecaen-14-amine
PubChem CID11343306
Molecular FormulaC50H35F6N3
Molecular Weight791.84 g/mol
Exact Mass791.27
IUPAC NameN-benzhydryl-10,18-bis[4-(trifluoromethyl)phenyl]-13,15-diazapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,13,18,20,22,24-undecaen-14-amine
SMILESFC(F)(F)c1ccc(-c2cc3ccccc3c3c2C/N=C(/NC(c2ccccc2)c2ccccc2)NCc2c(-c4ccc(C(F)(F)F)cc4)cc4ccccc4c2-3)cc1
InChIInChI=1S/C50H35F6N3/c51-49(52,53)37-23-19-31(20-24-37)41-27-35-15-7-9-17-39(35)45-43(41)29-57-48(59-47(33-11-3-1-4-12-33)34-13-5-2-6-14-34)58-30-44-42(28-36-16-8-10-18-40(36)46(44)45)32-21-25-38(26-22-32)50(54,55)56/h1-28,47H,29-30H2,(H2,57,58,59)
InChIKeyRAZLBRYAXIYCJB-UHFFFAOYSA-N
XLogP13.37
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.84
LogP ≤ 513.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-benzhydryl-10,18-bis[4-(trifluoromethyl)phenyl]-13,15-diazapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,13,18,20,22,24-undecaen-14-amine with MolForge

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Related Compounds

10,18-bis(4-tert-butylphenyl)-N-[(1R)-1-phenylethyl]-13,15-diazapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,13,18,20,22,24-undecaen-14-amine
CID 102413892
10,18-bis(4-tert-butylphenyl)-N-[(1S)-1-naphthalen-1-ylethyl]-13,15-diazapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,13,18,20,22,24-undecaen-14-amine
CID 102413895
13,13-dibutyl-10,16-bis[4-(trifluoromethyl)phenyl]-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene bromide
CID 159582930
10,18-bis[4-(3,5-ditert-butylphenyl)phenyl]-N-methyl-13,15-diazapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaen-14-imine
CID 136668980
10,16-bis(4-tert-butylphenyl)-13,13-dimethyl-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
CID 58321082
2-(4-phenanthren-9-ylphenyl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 129150845
5,8-bis[4-(trifluoromethyl)phenyl]benzo[c]phenanthrene
CID 59282523
10',16'-bis(4-fluorophenyl)-13,13'-spirobi[13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene]
CID 101243212
4,10-bis[4-(trifluoromethyl)phenyl]pyrene
CID 122550344
10,13,16-triphenyl-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide
CID 102315162
2-(4-naphthalen-1-ylphenyl)-6-[4-[4-(trifluoromethyl)phenyl]phenyl]naphthalene
CID 169293477
9-[4-(trifluoromethyl)phenyl]acridine
CID 134960902

Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-10,18-bis[4-(trifluoromethyl)phenyl]-13,15-diazapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,13,18,20,22,24-undecaen-14-amine?
The IUPAC name of N-benzhydryl-10,18-bis[4-(trifluoromethyl)phenyl]-13,15-diazapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,13,18,20,22,24-undecaen-14-amine (CID 11343306) is N-benzhydryl-10,18-bis[4-(trifluoromethyl)phenyl]-13,15-diazapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,13,18,20,22,24-undecaen-14-amine.
What is the SMILES notation for N-benzhydryl-10,18-bis[4-(trifluoromethyl)phenyl]-13,15-diazapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,13,18,20,22,24-undecaen-14-amine?
The canonical SMILES for N-benzhydryl-10,18-bis[4-(trifluoromethyl)phenyl]-13,15-diazapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,13,18,20,22,24-undecaen-14-amine is FC(F)(F)c1ccc(-c2cc3ccccc3c3c2C/N=C(/NC(c2ccccc2)c2ccccc2)NCc2c(-c4ccc(C(F)(F)F)cc4)cc4ccccc4c2-3)cc1.
What is the InChIKey of N-benzhydryl-10,18-bis[4-(trifluoromethyl)phenyl]-13,15-diazapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,13,18,20,22,24-undecaen-14-amine?
The InChIKey is RAZLBRYAXIYCJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H35F6N3/c51-49(52,53)37-23-19-31(20-24-37)41-27-35-15-7-9-17-39(35)45-43(41)29-57-48(59-47(33-11-3-1-4-12-33)34-13-5-2-6-14-34)58-30-44-42(28-36-16-8-10-18-40(36)46(44)45)32-21-25-38(26-22-32)50(54,55)56/h1-28,47H,29-30H2,(H2,57,58,59).
What are the key properties of N-benzhydryl-10,18-bis[4-(trifluoromethyl)phenyl]-13,15-diazapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,13,18,20,22,24-undecaen-14-amine?
N-benzhydryl-10,18-bis[4-(trifluoromethyl)phenyl]-13,15-diazapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,13,18,20,22,24-undecaen-14-amine has a molecular weight of 791.84 g/mol, XLogP of 13.37, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-10,18-bis[4-(trifluoromethyl)phenyl]-13,15-diazapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,13,18,20,22,24-undecaen-14-amine is sourced from PubChem (CID 11343306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).