N-naphthalen-1-yl-N-phenyl-2,16,19-trioxa-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3,5,7,10,12,14,17,20(25),21,23,26-dodecaen-22-amine

C40H24BNO3 — CID 163848438

IUPACN-naphthalen-1-yl-N-phenyl-2,16,19-trioxa-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3,5,7,10,12,14,17,20(25),21,23,26-dodecaen-22-amine
SMILESc1ccc(N(c2ccc3c(c2)oc2c4c5c(cc23)Oc2ccccc2B5c2ccccc2O4)c2cccc3ccccc23)cc1
InChIInChI=1S/C40H24BNO3/c1-2-13-26(14-3-1)42(33-18-10-12-25-11-4-5-15-28(25)33)27-21-22-29-30-24-37-38-40(39(30)45-36(29)23-27)44-35-20-9-7-17-32(35)41(38)31-16-6-8-19-34(31)43-37/h1-24H
InChIKeyOSFRYFMGTHPZMB-UHFFFAOYSA-N
MW577.45 g/mol
LogP8.94
Rot. Bonds3

About N-naphthalen-1-yl-N-phenyl-2,16,19-trioxa-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3,5,7,10,12,14,17,20(25),21,23,26-dodecaen-22-amine

N-naphthalen-1-yl-N-phenyl-2,16,19-trioxa-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3,5,7,10,12,14,17,20(25),21,23,26-dodecaen-22-amine (PubChem CID 163848438) has the molecular formula C40H24BNO3 and a molecular weight of 577.45 g/mol. Its IUPAC name is N-naphthalen-1-yl-N-phenyl-2,16,19-trioxa-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3,5,7,10,12,14,17,20(25),21,23,26-dodecaen-22-amine.

Molecular Properties

Compound NameN-naphthalen-1-yl-N-phenyl-2,16,19-trioxa-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3,5,7,10,12,14,17,20(25),21,23,26-dodecaen-22-amine
PubChem CID163848438
Molecular FormulaC40H24BNO3
Molecular Weight577.45 g/mol
Exact Mass577.18
IUPAC NameN-naphthalen-1-yl-N-phenyl-2,16,19-trioxa-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3,5,7,10,12,14,17,20(25),21,23,26-dodecaen-22-amine
SMILESc1ccc(N(c2ccc3c(c2)oc2c4c5c(cc23)Oc2ccccc2B5c2ccccc2O4)c2cccc3ccccc23)cc1
InChIInChI=1S/C40H24BNO3/c1-2-13-26(14-3-1)42(33-18-10-12-25-11-4-5-15-28(25)33)27-21-22-29-30-24-37-38-40(39(30)45-36(29)23-27)44-35-20-9-7-17-32(35)41(38)31-16-6-8-19-34(31)43-37/h1-24H
InChIKeyOSFRYFMGTHPZMB-UHFFFAOYSA-N
XLogP8.94
TPSA34.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.45
LogP ≤ 58.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-naphthalen-1-yl-N-phenyl-2,16,19-trioxa-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3,5,7,10,12,14,17,20(25),21,23,26-dodecaen-22-amine with MolForge

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Related Compounds

N-naphthalen-1-yl-N-phenylnaphtho[2,3-b][1]benzofuran-3-amine
CID 170272670
6-N,18-N-di(dibenzofuran-4-yl)-6-N,18-N-diphenyl-3,15-dioxahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene-6,18-diamine
CID 162475564
N-[4-[4-[dibenzofuran-4-yl(naphthalen-1-yl)amino]phenyl]phenyl]-N-naphthalen-1-yldibenzofuran-4-amine;N-naphthalen-1-yl-N-[4-[4-(N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]dibenzofuran-2-amine;N-naphthalen-1-yl-N-[4-[4-(N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]dibenzofuran-4-amine;N-naphthalen-1-yl-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]dibenzofuran-4-amine
CID 157350429
N-(4-dibenzofuran-2-ylphenyl)-N-naphthalen-1-yldibenzofuran-3-amine
CID 129085231
N-[4-(5-phenylnaphtho[1,2-b][1]benzofuran-9-yl)phenyl]-N-(4-phenylphenyl)naphthalen-1-amine
CID 167402145
N-(4-bromophenyl)-N-naphthalen-1-yldibenzofuran-3-amine
CID 131980093
N-dibenzofuran-3-yl-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-4-amine
CID 121241788
N-dibenzofuran-3-yl-N-[4-(4-phenylphenyl)phenyl]naphtho[1,2-b][1]benzofuran-10-amine
CID 168804045
8-N,22-N-di(dibenzofuran-3-yl)-8-N,22-N-dinaphthalen-1-yl-5,15,25-trioxaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaene-8,22-diamine
CID 165046375
9-N-dibenzofuran-4-yl-5-N,5-N,9-N-triphenylnaphtho[1,2-b][1]benzofuran-5,9-diamine
CID 155172997
N-dibenzofuran-4-yl-N-(3-phenyldibenzofuran-4-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine
CID 171728187
N-(3-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]naphtho[2,1-b][1]benzofuran-8-amine
CID 130289869

Frequently Asked Questions

What is the IUPAC name of N-naphthalen-1-yl-N-phenyl-2,16,19-trioxa-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3,5,7,10,12,14,17,20(25),21,23,26-dodecaen-22-amine?
The IUPAC name of N-naphthalen-1-yl-N-phenyl-2,16,19-trioxa-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3,5,7,10,12,14,17,20(25),21,23,26-dodecaen-22-amine (CID 163848438) is N-naphthalen-1-yl-N-phenyl-2,16,19-trioxa-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3,5,7,10,12,14,17,20(25),21,23,26-dodecaen-22-amine.
What is the SMILES notation for N-naphthalen-1-yl-N-phenyl-2,16,19-trioxa-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3,5,7,10,12,14,17,20(25),21,23,26-dodecaen-22-amine?
The canonical SMILES for N-naphthalen-1-yl-N-phenyl-2,16,19-trioxa-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3,5,7,10,12,14,17,20(25),21,23,26-dodecaen-22-amine is c1ccc(N(c2ccc3c(c2)oc2c4c5c(cc23)Oc2ccccc2B5c2ccccc2O4)c2cccc3ccccc23)cc1.
What is the InChIKey of N-naphthalen-1-yl-N-phenyl-2,16,19-trioxa-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3,5,7,10,12,14,17,20(25),21,23,26-dodecaen-22-amine?
The InChIKey is OSFRYFMGTHPZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24BNO3/c1-2-13-26(14-3-1)42(33-18-10-12-25-11-4-5-15-28(25)33)27-21-22-29-30-24-37-38-40(39(30)45-36(29)23-27)44-35-20-9-7-17-32(35)41(38)31-16-6-8-19-34(31)43-37/h1-24H.
What are the key properties of N-naphthalen-1-yl-N-phenyl-2,16,19-trioxa-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3,5,7,10,12,14,17,20(25),21,23,26-dodecaen-22-amine?
N-naphthalen-1-yl-N-phenyl-2,16,19-trioxa-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3,5,7,10,12,14,17,20(25),21,23,26-dodecaen-22-amine has a molecular weight of 577.45 g/mol, XLogP of 8.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-naphthalen-1-yl-N-phenyl-2,16,19-trioxa-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3,5,7,10,12,14,17,20(25),21,23,26-dodecaen-22-amine is sourced from PubChem (CID 163848438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).