6-(15,15-dimethyl-25-oxa-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(26),2,4,6,9(14),10,12,16(27),17,19,21,23-dodecaen-11-yl)-N,N-diphenylpyridin-3-amine

C44H31N3O — CID 90270087

IUPAC6-(15,15-dimethyl-25-oxa-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(26),2,4,6,9(14),10,12,16(27),17,19,21,23-dodecaen-11-yl)-N,N-diphenylpyridin-3-amine
SMILESCC1(C)c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cn3)cc2-n2c3ccccc3c3c4oc5ccccc5c4cc1c32
InChIInChI=1S/C44H31N3O/c1-44(2)35-23-21-28(37-24-22-31(27-45-37)46(29-13-5-3-6-14-29)30-15-7-4-8-16-30)25-39(35)47-38-19-11-9-18-33(38)41-42(47)36(44)26-34-32-17-10-12-20-40(32)48-43(34)41/h3-27H,1-2H3
InChIKeyAERPVVUWBNFIMR-UHFFFAOYSA-N
MW617.75 g/mol
LogP11.85
Rot. Bonds4

About 6-(15,15-dimethyl-25-oxa-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(26),2,4,6,9(14),10,12,16(27),17,19,21,23-dodecaen-11-yl)-N,N-diphenylpyridin-3-amine

6-(15,15-dimethyl-25-oxa-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(26),2,4,6,9(14),10,12,16(27),17,19,21,23-dodecaen-11-yl)-N,N-diphenylpyridin-3-amine (PubChem CID 90270087) has the molecular formula C44H31N3O and a molecular weight of 617.75 g/mol. Its IUPAC name is 6-(15,15-dimethyl-25-oxa-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(26),2,4,6,9(14),10,12,16(27),17,19,21,23-dodecaen-11-yl)-N,N-diphenylpyridin-3-amine.

Molecular Properties

Compound Name6-(15,15-dimethyl-25-oxa-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(26),2,4,6,9(14),10,12,16(27),17,19,21,23-dodecaen-11-yl)-N,N-diphenylpyridin-3-amine
PubChem CID90270087
Molecular FormulaC44H31N3O
Molecular Weight617.75 g/mol
Exact Mass617.25
IUPAC Name6-(15,15-dimethyl-25-oxa-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(26),2,4,6,9(14),10,12,16(27),17,19,21,23-dodecaen-11-yl)-N,N-diphenylpyridin-3-amine
SMILESCC1(C)c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cn3)cc2-n2c3ccccc3c3c4oc5ccccc5c4cc1c32
InChIInChI=1S/C44H31N3O/c1-44(2)35-23-21-28(37-24-22-31(27-45-37)46(29-13-5-3-6-14-29)30-15-7-4-8-16-30)25-39(35)47-38-19-11-9-18-33(38)41-42(47)36(44)26-34-32-17-10-12-20-40(32)48-43(34)41/h3-27H,1-2H3
InChIKeyAERPVVUWBNFIMR-UHFFFAOYSA-N
XLogP11.85
TPSA34.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.75
LogP ≤ 511.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-(15,15-dimethyl-25-oxa-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(26),2,4,6,9(14),10,12,16(27),17,19,21,23-dodecaen-11-yl)-N,N-diphenylpyridin-3-amine with MolForge

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Related Compounds

N-[4-(15,15-dimethyl-25-oxa-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(26),2,4,6,9,11,13,16(27),17,19(24),20,22-dodecaen-21-yl)phenyl]-N,4-diphenylaniline
CID 90270055
4-[5-(9,9-dimethylfluoren-2-yl)-[1]benzofuro[2,3-a]carbazol-12-yl]-N,N-diphenylaniline
CID 134252341
N-[4-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-9,9-dimethyl-7-phenyl-N-(4-phenylphenyl)fluoren-2-amine
CID 118405432
6-(3-dibenzofuran-4-ylphenyl)-N,N-bis(4-phenylphenyl)pyridin-3-amine
CID 121299023
N-[4-[4-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]phenyl]-N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-phenylaniline
CID 118405677
N,4-diphenyl-N-[4-[4-(5-phenyl-[1]benzofuro[3,2-c]carbazol-6-yl)phenyl]phenyl]aniline
CID 134252450
30-[4-(4-carbazol-9-ylphenyl)phenyl]-10-oxa-30-azaoctacyclo[14.12.1.12,27.03,11.04,9.012,29.017,22.023,28]triaconta-1,3(11),4,6,8,12(29),13,15,17,19,21,23(28),24,26-tetradecaene;9,9-dimethyl-N-[4-[4-(10-oxa-30-azaoctacyclo[14.12.1.12,27.03,11.04,9.012,29.017,22.023,28]triaconta-1,3(11),4,6,8,12(29),13,15,17,19,21,23(28),24,26-tetradecaen-30-yl)phenyl]phenyl]-N-phenylfluoren-2-amine
CID 162152453
N-[4-(13,13-dimethyl-17-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-10-yl)phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine
CID 121445353
5-[9,9-dimethyl-7-(12-phenyl-[1]benzofuro[3,2-a]carbazol-6-yl)fluoren-3-yl]-1-N,3-N-diphenyl-3-N-(3-phenylphenyl)-1-N-(4-phenylphenyl)benzene-1,3-diamine
CID 162465047
4-[4-(N-(4-carbazol-9-ylphenyl)-4-dibenzofuran-4-ylanilino)phenyl]-N,N-diphenylaniline;4-[4-[N-(4-carbazol-9-ylphenyl)-4-(4-dibenzofuran-4-ylphenyl)anilino]phenyl]-N,N-diphenylaniline;N-[4-[4-(N-(4-dibenzofuran-4-ylphenyl)anilino)phenyl]phenyl]-N,9-diphenylcarbazol-3-amine;2-N-(4-dibenzofuran-4-ylphenyl)-9,9-dimethyl-7-N,7-N-diphenyl-2-N-[4-(N-phenylanilino)phenyl]fluorene-2,7-diamine
CID 158626381
N-[4-(15,15-dimethyl-25-thia-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(26),2,4,6,9(14),10,12,16(27),17,19,21,23-dodecaen-11-yl)phenyl]-N-phenylnaphthalen-2-amine
CID 90270223
N-[4-[4-(9-dibenzofuran-4-ylcarbazol-3-yl)phenyl]phenyl]-N,4-diphenylaniline
CID 90207100

Frequently Asked Questions

What is the IUPAC name of 6-(15,15-dimethyl-25-oxa-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(26),2,4,6,9(14),10,12,16(27),17,19,21,23-dodecaen-11-yl)-N,N-diphenylpyridin-3-amine?
The IUPAC name of 6-(15,15-dimethyl-25-oxa-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(26),2,4,6,9(14),10,12,16(27),17,19,21,23-dodecaen-11-yl)-N,N-diphenylpyridin-3-amine (CID 90270087) is 6-(15,15-dimethyl-25-oxa-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(26),2,4,6,9(14),10,12,16(27),17,19,21,23-dodecaen-11-yl)-N,N-diphenylpyridin-3-amine.
What is the SMILES notation for 6-(15,15-dimethyl-25-oxa-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(26),2,4,6,9(14),10,12,16(27),17,19,21,23-dodecaen-11-yl)-N,N-diphenylpyridin-3-amine?
The canonical SMILES for 6-(15,15-dimethyl-25-oxa-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(26),2,4,6,9(14),10,12,16(27),17,19,21,23-dodecaen-11-yl)-N,N-diphenylpyridin-3-amine is CC1(C)c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cn3)cc2-n2c3ccccc3c3c4oc5ccccc5c4cc1c32.
What is the InChIKey of 6-(15,15-dimethyl-25-oxa-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(26),2,4,6,9(14),10,12,16(27),17,19,21,23-dodecaen-11-yl)-N,N-diphenylpyridin-3-amine?
The InChIKey is AERPVVUWBNFIMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H31N3O/c1-44(2)35-23-21-28(37-24-22-31(27-45-37)46(29-13-5-3-6-14-29)30-15-7-4-8-16-30)25-39(35)47-38-19-11-9-18-33(38)41-42(47)36(44)26-34-32-17-10-12-20-40(32)48-43(34)41/h3-27H,1-2H3.
What are the key properties of 6-(15,15-dimethyl-25-oxa-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(26),2,4,6,9(14),10,12,16(27),17,19,21,23-dodecaen-11-yl)-N,N-diphenylpyridin-3-amine?
6-(15,15-dimethyl-25-oxa-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(26),2,4,6,9(14),10,12,16(27),17,19,21,23-dodecaen-11-yl)-N,N-diphenylpyridin-3-amine has a molecular weight of 617.75 g/mol, XLogP of 11.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(15,15-dimethyl-25-oxa-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(26),2,4,6,9(14),10,12,16(27),17,19,21,23-dodecaen-11-yl)-N,N-diphenylpyridin-3-amine is sourced from PubChem (CID 90270087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).