9-methyl-5-N,18-N-dinaphthalen-2-yl-5-N,18-N-diphenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),11,15(20),16,18-nonaene-5,18-diamine

C53H38N2O — CID 121275552

IUPAC9-methyl-5-N,18-N-dinaphthalen-2-yl-5-N,18-N-diphenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),11,15(20),16,18-nonaene-5,18-diamine
SMILESCC1CC=Cc2c1c1cc(N(c3ccccc3)c3ccc4ccccc4c3)ccc1c1oc3cc(N(c4ccccc4)c4ccc5ccccc5c4)ccc3c21
InChIInChI=1S/C53H38N2O/c1-35-13-12-22-48-51(35)49-33-44(54(40-18-4-2-5-19-40)42-25-23-36-14-8-10-16-38(36)31-42)27-29-46(49)53-52(48)47-30-28-45(34-50(47)56-53)55(41-20-6-3-7-21-41)43-26-24-37-15-9-11-17-39(37)32-43/h2-12,14-35H,13H2,1H3
InChIKeyJWQBWNBWDPCQJY-UHFFFAOYSA-N
MW718.90 g/mol
LogP15.51
Rot. Bonds6

About 9-methyl-5-N,18-N-dinaphthalen-2-yl-5-N,18-N-diphenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),11,15(20),16,18-nonaene-5,18-diamine

9-methyl-5-N,18-N-dinaphthalen-2-yl-5-N,18-N-diphenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),11,15(20),16,18-nonaene-5,18-diamine (PubChem CID 121275552) has the molecular formula C53H38N2O and a molecular weight of 718.90 g/mol. Its IUPAC name is 9-methyl-5-N,18-N-dinaphthalen-2-yl-5-N,18-N-diphenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),11,15(20),16,18-nonaene-5,18-diamine.

Molecular Properties

Compound Name9-methyl-5-N,18-N-dinaphthalen-2-yl-5-N,18-N-diphenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),11,15(20),16,18-nonaene-5,18-diamine
PubChem CID121275552
Molecular FormulaC53H38N2O
Molecular Weight718.90 g/mol
Exact Mass718.30
IUPAC Name9-methyl-5-N,18-N-dinaphthalen-2-yl-5-N,18-N-diphenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),11,15(20),16,18-nonaene-5,18-diamine
SMILESCC1CC=Cc2c1c1cc(N(c3ccccc3)c3ccc4ccccc4c3)ccc1c1oc3cc(N(c4ccccc4)c4ccc5ccccc5c4)ccc3c21
InChIInChI=1S/C53H38N2O/c1-35-13-12-22-48-51(35)49-33-44(54(40-18-4-2-5-19-40)42-25-23-36-14-8-10-16-38(36)31-42)27-29-46(49)53-52(48)47-30-28-45(34-50(47)56-53)55(41-20-6-3-7-21-41)43-26-24-37-15-9-11-17-39(37)32-43/h2-12,14-35H,13H2,1H3
InChIKeyJWQBWNBWDPCQJY-UHFFFAOYSA-N
XLogP15.51
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.90
LogP ≤ 515.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 9-methyl-5-N,18-N-dinaphthalen-2-yl-5-N,18-N-diphenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),11,15(20),16,18-nonaene-5,18-diamine with MolForge

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Related Compounds

N-dibenzofuran-3-yl-N-naphthalen-2-yl-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-16-amine
CID 146647960
5-N,18-N-di(phenanthren-2-yl)-5-N,18-N-diphenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine
CID 121260434
5-chloro-N-naphthalen-2-yl-N-phenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-18-amine
CID 121260491
5-N,18-N-di(phenanthren-3-yl)-5-N,18-N-diphenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine
CID 121260416
10-methyl-5-N-(9-methyl-8,9-dihydrodibenzofuran-2-yl)-5-N,18-N-diphenyl-18-N-(2-phenylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),11,15(20),16,18-nonaene-5,18-diamine
CID 163688779
8-N,23-N-di(phenanthren-2-yl)-8-N,23-N-diphenyl-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-8,23-diamine
CID 155361439
N,N-bis(4-phenylphenyl)-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26-tridecaen-9-amine
CID 155361287
8-N,23-N-bis(4-tert-butylphenyl)-8-N,23-N-diphenyl-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-8,23-diamine
CID 146497089
8-N,23-N-diphenyl-8-N,23-N-bis(3-propan-2-ylphenyl)-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-8,23-diamine
CID 155361924
5-[4-(N-[4-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]-4-phenylanilino)phenyl]-N,N-diphenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-18-amine
CID 121275494
7-N-naphtho[1,2-b][1]benzofuran-2-yl-2-N,2-N,7-N-triphenyldibenzofuran-2,7-diamine
CID 177116861
5-N,18-N-bis(4-methylphenyl)-5-N,18-N-diphenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine
CID 121260427

Frequently Asked Questions

What is the IUPAC name of 9-methyl-5-N,18-N-dinaphthalen-2-yl-5-N,18-N-diphenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),11,15(20),16,18-nonaene-5,18-diamine?
The IUPAC name of 9-methyl-5-N,18-N-dinaphthalen-2-yl-5-N,18-N-diphenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),11,15(20),16,18-nonaene-5,18-diamine (CID 121275552) is 9-methyl-5-N,18-N-dinaphthalen-2-yl-5-N,18-N-diphenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),11,15(20),16,18-nonaene-5,18-diamine.
What is the SMILES notation for 9-methyl-5-N,18-N-dinaphthalen-2-yl-5-N,18-N-diphenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),11,15(20),16,18-nonaene-5,18-diamine?
The canonical SMILES for 9-methyl-5-N,18-N-dinaphthalen-2-yl-5-N,18-N-diphenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),11,15(20),16,18-nonaene-5,18-diamine is CC1CC=Cc2c1c1cc(N(c3ccccc3)c3ccc4ccccc4c3)ccc1c1oc3cc(N(c4ccccc4)c4ccc5ccccc5c4)ccc3c21.
What is the InChIKey of 9-methyl-5-N,18-N-dinaphthalen-2-yl-5-N,18-N-diphenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),11,15(20),16,18-nonaene-5,18-diamine?
The InChIKey is JWQBWNBWDPCQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H38N2O/c1-35-13-12-22-48-51(35)49-33-44(54(40-18-4-2-5-19-40)42-25-23-36-14-8-10-16-38(36)31-42)27-29-46(49)53-52(48)47-30-28-45(34-50(47)56-53)55(41-20-6-3-7-21-41)43-26-24-37-15-9-11-17-39(37)32-43/h2-12,14-35H,13H2,1H3.
What are the key properties of 9-methyl-5-N,18-N-dinaphthalen-2-yl-5-N,18-N-diphenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),11,15(20),16,18-nonaene-5,18-diamine?
9-methyl-5-N,18-N-dinaphthalen-2-yl-5-N,18-N-diphenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),11,15(20),16,18-nonaene-5,18-diamine has a molecular weight of 718.90 g/mol, XLogP of 15.51, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-5-N,18-N-dinaphthalen-2-yl-5-N,18-N-diphenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),11,15(20),16,18-nonaene-5,18-diamine is sourced from PubChem (CID 121275552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).