16,16-dimethyl-19-(4-phenylphenyl)-2-oxa-5,19-diazaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1(17),3(15),4(12),6,8,10,13,18(26),20,22,24,27-dodecaene

C39H28N2O — CID 126567930

IUPAC16,16-dimethyl-19-(4-phenylphenyl)-2-oxa-5,19-diazaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1(17),3(15),4(12),6,8,10,13,18(26),20,22,24,27-dodecaene
SMILESCC1(C)c2ccc3c([nH]c4ccccc43)c2Oc2ccc3c4ccccc4n(-c4ccc(-c5ccccc5)cc4)c3c21
InChIInChI=1S/C39H28N2O/c1-39(2)31-22-20-29-27-12-6-8-14-32(27)40-36(29)38(31)42-34-23-21-30-28-13-7-9-15-33(28)41(37(30)35(34)39)26-18-16-25(17-19-26)24-10-4-3-5-11-24/h3-23,40H,1-2H3
InChIKeyKYMSATMTCLKXFM-UHFFFAOYSA-N
MW540.67 g/mol
LogP10.52
Rot. Bonds2

About 16,16-dimethyl-19-(4-phenylphenyl)-2-oxa-5,19-diazaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1(17),3(15),4(12),6,8,10,13,18(26),20,22,24,27-dodecaene

16,16-dimethyl-19-(4-phenylphenyl)-2-oxa-5,19-diazaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1(17),3(15),4(12),6,8,10,13,18(26),20,22,24,27-dodecaene (PubChem CID 126567930) has the molecular formula C39H28N2O and a molecular weight of 540.67 g/mol. Its IUPAC name is 16,16-dimethyl-19-(4-phenylphenyl)-2-oxa-5,19-diazaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1(17),3(15),4(12),6,8,10,13,18(26),20,22,24,27-dodecaene.

Molecular Properties

Compound Name16,16-dimethyl-19-(4-phenylphenyl)-2-oxa-5,19-diazaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1(17),3(15),4(12),6,8,10,13,18(26),20,22,24,27-dodecaene
PubChem CID126567930
Molecular FormulaC39H28N2O
Molecular Weight540.67 g/mol
Exact Mass540.22
IUPAC Name16,16-dimethyl-19-(4-phenylphenyl)-2-oxa-5,19-diazaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1(17),3(15),4(12),6,8,10,13,18(26),20,22,24,27-dodecaene
SMILESCC1(C)c2ccc3c([nH]c4ccccc43)c2Oc2ccc3c4ccccc4n(-c4ccc(-c5ccccc5)cc4)c3c21
InChIInChI=1S/C39H28N2O/c1-39(2)31-22-20-29-27-12-6-8-14-32(27)40-36(29)38(31)42-34-23-21-30-28-13-7-9-15-33(28)41(37(30)35(34)39)26-18-16-25(17-19-26)24-10-4-3-5-11-24/h3-23,40H,1-2H3
InChIKeyKYMSATMTCLKXFM-UHFFFAOYSA-N
XLogP10.52
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.67
LogP ≤ 510.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 16,16-dimethyl-19-(4-phenylphenyl)-2-oxa-5,19-diazaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1(17),3(15),4(12),6,8,10,13,18(26),20,22,24,27-dodecaene with MolForge

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Related Compounds

16,16-dimethyl-2-phenyl-19-(4-phenylphenyl)-2,5,19-triazaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1(17),3(15),4(12),6,8,10,13,18(26),20,22,24,27-dodecaene
CID 126567951
12-[4-(3-phenylphenyl)phenyl]-11H-indolo[2,3-a]carbazole
CID 165165620
5,19-di(dibenzofuran-2-yl)-16,16-dimethyl-2-oxa-5,19-diazaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1(17),3(15),4(12),6,8,10,13,18(26),20,22,24,27-dodecaene
CID 126566676
ethane;18,24,24-trimethyl-19-[(Z)-prop-1-enyl]-14-oxa-3,17-diazahexacyclo[11.11.0.02,10.04,9.015,23.016,20]tetracosa-1(13),2(10),4,6,8,11,15(23),16(20),18,21-decaene
CID 145243641
15-phenyl-18,25-dioxa-12,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.019,24]octacosa-1(16),2(14),3,5(13),6,8,10,17(26),19,21,23,27-dodecaene
CID 145390318
12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1,4]benzodioxino[2,3-a]carbazole
CID 118441937
N-(4-carbazol-9-ylphenyl)-N-[4-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]-4-phenylaniline
CID 66585182
5-cyclopenta-1,4-dien-1-yl-2,2,16,16-tetramethyl-5,19-diazaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1(17),3(15),4(12),6,8,10,13,18(26),20,22,24,27-dodecaene
CID 126566268
2-[4-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)phenyl]-12,12-dimethyl-11-phenylindeno[2,1-a]carbazole
CID 67473689
12-(4-bromophenyl)-11H-indolo[2,3-a]carbazole
CID 135315039
11-phenyl-12-(4-phenylphenyl)indolo[2,3-a]carbazole
CID 118501913
12-(4-carbazol-9-ylphenyl)-11-(4-phenylphenyl)indolo[2,3-a]carbazole
CID 134252991

Frequently Asked Questions

What is the IUPAC name of 16,16-dimethyl-19-(4-phenylphenyl)-2-oxa-5,19-diazaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1(17),3(15),4(12),6,8,10,13,18(26),20,22,24,27-dodecaene?
The IUPAC name of 16,16-dimethyl-19-(4-phenylphenyl)-2-oxa-5,19-diazaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1(17),3(15),4(12),6,8,10,13,18(26),20,22,24,27-dodecaene (CID 126567930) is 16,16-dimethyl-19-(4-phenylphenyl)-2-oxa-5,19-diazaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1(17),3(15),4(12),6,8,10,13,18(26),20,22,24,27-dodecaene.
What is the SMILES notation for 16,16-dimethyl-19-(4-phenylphenyl)-2-oxa-5,19-diazaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1(17),3(15),4(12),6,8,10,13,18(26),20,22,24,27-dodecaene?
The canonical SMILES for 16,16-dimethyl-19-(4-phenylphenyl)-2-oxa-5,19-diazaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1(17),3(15),4(12),6,8,10,13,18(26),20,22,24,27-dodecaene is CC1(C)c2ccc3c([nH]c4ccccc43)c2Oc2ccc3c4ccccc4n(-c4ccc(-c5ccccc5)cc4)c3c21.
What is the InChIKey of 16,16-dimethyl-19-(4-phenylphenyl)-2-oxa-5,19-diazaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1(17),3(15),4(12),6,8,10,13,18(26),20,22,24,27-dodecaene?
The InChIKey is KYMSATMTCLKXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H28N2O/c1-39(2)31-22-20-29-27-12-6-8-14-32(27)40-36(29)38(31)42-34-23-21-30-28-13-7-9-15-33(28)41(37(30)35(34)39)26-18-16-25(17-19-26)24-10-4-3-5-11-24/h3-23,40H,1-2H3.
What are the key properties of 16,16-dimethyl-19-(4-phenylphenyl)-2-oxa-5,19-diazaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1(17),3(15),4(12),6,8,10,13,18(26),20,22,24,27-dodecaene?
16,16-dimethyl-19-(4-phenylphenyl)-2-oxa-5,19-diazaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1(17),3(15),4(12),6,8,10,13,18(26),20,22,24,27-dodecaene has a molecular weight of 540.67 g/mol, XLogP of 10.52, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 16,16-dimethyl-19-(4-phenylphenyl)-2-oxa-5,19-diazaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1(17),3(15),4(12),6,8,10,13,18(26),20,22,24,27-dodecaene is sourced from PubChem (CID 126567930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).