3,3-dimethyl-16-naphthalen-2-yl-N,N-diphenyl-15-oxa-17-azapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1(13),2(10),4(9),5,7,11,14(18),16,19-nonaen-7-amine

C42H30N2O — CID 172504163

IUPAC3,3-dimethyl-16-naphthalen-2-yl-N,N-diphenyl-15-oxa-17-azapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1(13),2(10),4(9),5,7,11,14(18),16,19-nonaen-7-amine
SMILESCC1(C)c2ccc(N(c3ccccc3)c3ccccc3)cc2-c2ccc3c(ccc4nc(-c5ccc6ccccc6c5)oc43)c21
InChIInChI=1S/C42H30N2O/c1-42(2)37-23-19-32(44(30-13-5-3-6-14-30)31-15-7-4-8-16-31)26-36(37)34-20-21-35-33(39(34)42)22-24-38-40(35)45-41(43-38)29-18-17-27-11-9-10-12-28(27)25-29/h3-26H,1-2H3
InChIKeyZCFNSGYHYDIGOS-UHFFFAOYSA-N
MW578.72 g/mol
LogP11.58
Rot. Bonds4

About 3,3-dimethyl-16-naphthalen-2-yl-N,N-diphenyl-15-oxa-17-azapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1(13),2(10),4(9),5,7,11,14(18),16,19-nonaen-7-amine

3,3-dimethyl-16-naphthalen-2-yl-N,N-diphenyl-15-oxa-17-azapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1(13),2(10),4(9),5,7,11,14(18),16,19-nonaen-7-amine (PubChem CID 172504163) has the molecular formula C42H30N2O and a molecular weight of 578.72 g/mol. Its IUPAC name is 3,3-dimethyl-16-naphthalen-2-yl-N,N-diphenyl-15-oxa-17-azapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1(13),2(10),4(9),5,7,11,14(18),16,19-nonaen-7-amine.

Molecular Properties

Compound Name3,3-dimethyl-16-naphthalen-2-yl-N,N-diphenyl-15-oxa-17-azapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1(13),2(10),4(9),5,7,11,14(18),16,19-nonaen-7-amine
PubChem CID172504163
Molecular FormulaC42H30N2O
Molecular Weight578.72 g/mol
Exact Mass578.24
IUPAC Name3,3-dimethyl-16-naphthalen-2-yl-N,N-diphenyl-15-oxa-17-azapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1(13),2(10),4(9),5,7,11,14(18),16,19-nonaen-7-amine
SMILESCC1(C)c2ccc(N(c3ccccc3)c3ccccc3)cc2-c2ccc3c(ccc4nc(-c5ccc6ccccc6c5)oc43)c21
InChIInChI=1S/C42H30N2O/c1-42(2)37-23-19-32(44(30-13-5-3-6-14-30)31-15-7-4-8-16-31)26-36(37)34-20-21-35-33(39(34)42)22-24-38-40(35)45-41(43-38)29-18-17-27-11-9-10-12-28(27)25-29/h3-26H,1-2H3
InChIKeyZCFNSGYHYDIGOS-UHFFFAOYSA-N
XLogP11.58
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.72
LogP ≤ 511.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3,3-dimethyl-16-naphthalen-2-yl-N,N-diphenyl-15-oxa-17-azapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1(13),2(10),4(9),5,7,11,14(18),16,19-nonaen-7-amine with MolForge

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Related Compounds

12,12-dimethyl-19-naphthalen-2-yl-N,N-diphenyl-20-oxa-18-azahexacyclo[11.11.0.02,11.04,9.014,22.017,21]tetracosa-1(13),2(11),3,5,7,9,14(22),15,17(21),18,23-undecaen-7-amine
CID 172504263
12,12-dimethyl-N-naphthalen-2-yl-19-phenyl-N-(4-phenylphenyl)-20-oxa-18-azahexacyclo[11.11.0.02,11.04,9.014,22.017,21]tetracosa-1(13),2(11),3,5,7,9,14(22),15,17(21),18,23-undecaen-6-amine
CID 172504438
12,12-dimethyl-N-naphthalen-2-yl-19-phenyl-N-(4-phenylphenyl)-20-oxa-18-azahexacyclo[11.11.0.02,11.04,9.014,22.017,21]tetracosa-1(13),2(11),3,5,7,9,14(22),15,17(21),18,23-undecaen-7-amine
CID 172504222
12,12-dimethyl-N,N-bis(4-phenylphenyl)fluoreno[1,2-b][1]benzofuran-3-amine;12,12-dimethyl-N-(4-naphthalen-2-ylphenyl)-N-phenylfluoreno[1,2-b][1]benzofuran-2-amine;12,12-dimethyl-N-(4-naphthalen-2-ylphenyl)-N-phenylfluoreno[1,2-b][1]benzofuran-3-amine
CID 163434632
3-N-dibenzofuran-2-yl-3-N-[4-(3,3-dimethyl-15-oxa-17-azapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1(13),2(10),4,6,8,11,14(18),16,19-nonaen-16-yl)phenyl]-1-N,1-N-diphenylbenzene-1,3-diamine
CID 172504408
9,9-dimethyl-N-[4-(2-phenylbenzo[g][1,3]benzoxazol-6-yl)phenyl]-N-(4-phenylphenyl)fluoren-3-amine
CID 170028240
9,9-dimethyl-N-phenyl-N-[4-(2-phenylbenzo[g][1,3]benzoxazol-8-yl)phenyl]fluoren-2-amine;9,9-dimethyl-N-phenyl-N-[4-[2-(4-phenylphenyl)benzo[g][1,3]benzoxazol-8-yl]phenyl]fluoren-2-amine;N-naphthalen-2-yl-2-phenyl-N-(4-phenylphenyl)benzo[g][1,3]benzoxazol-8-amine
CID 165067412
12,12-dimethyl-N-(4-naphthalen-2-ylphenyl)-N-phenylfluoreno[1,2-b][1]benzofuran-2-amine
CID 146437090
N-(11,11-dimethylbenzo[b]fluoren-2-yl)-N,2-diphenylnaphtho[2,1-g][1,3]benzoxazol-10-amine
CID 168743074
3-N-(11,11-dimethylbenzo[a]fluoren-8-yl)-1-N,1-N-diphenyl-3-N-[3-(N-(4-phenylphenyl)anilino)phenyl]benzene-1,3-diamine
CID 146601454
N-(9,9-dimethylfluoren-3-yl)-5-phenyl-N-(6-phenylnaphthalen-2-yl)-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaen-18-amine
CID 176631711
N-(9,9-dimethylfluoren-2-yl)-N,2-diphenylbenzo[g][1,3]benzoxazol-8-amine
CID 153156571

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-16-naphthalen-2-yl-N,N-diphenyl-15-oxa-17-azapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1(13),2(10),4(9),5,7,11,14(18),16,19-nonaen-7-amine?
The IUPAC name of 3,3-dimethyl-16-naphthalen-2-yl-N,N-diphenyl-15-oxa-17-azapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1(13),2(10),4(9),5,7,11,14(18),16,19-nonaen-7-amine (CID 172504163) is 3,3-dimethyl-16-naphthalen-2-yl-N,N-diphenyl-15-oxa-17-azapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1(13),2(10),4(9),5,7,11,14(18),16,19-nonaen-7-amine.
What is the SMILES notation for 3,3-dimethyl-16-naphthalen-2-yl-N,N-diphenyl-15-oxa-17-azapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1(13),2(10),4(9),5,7,11,14(18),16,19-nonaen-7-amine?
The canonical SMILES for 3,3-dimethyl-16-naphthalen-2-yl-N,N-diphenyl-15-oxa-17-azapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1(13),2(10),4(9),5,7,11,14(18),16,19-nonaen-7-amine is CC1(C)c2ccc(N(c3ccccc3)c3ccccc3)cc2-c2ccc3c(ccc4nc(-c5ccc6ccccc6c5)oc43)c21.
What is the InChIKey of 3,3-dimethyl-16-naphthalen-2-yl-N,N-diphenyl-15-oxa-17-azapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1(13),2(10),4(9),5,7,11,14(18),16,19-nonaen-7-amine?
The InChIKey is ZCFNSGYHYDIGOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30N2O/c1-42(2)37-23-19-32(44(30-13-5-3-6-14-30)31-15-7-4-8-16-31)26-36(37)34-20-21-35-33(39(34)42)22-24-38-40(35)45-41(43-38)29-18-17-27-11-9-10-12-28(27)25-29/h3-26H,1-2H3.
What are the key properties of 3,3-dimethyl-16-naphthalen-2-yl-N,N-diphenyl-15-oxa-17-azapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1(13),2(10),4(9),5,7,11,14(18),16,19-nonaen-7-amine?
3,3-dimethyl-16-naphthalen-2-yl-N,N-diphenyl-15-oxa-17-azapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1(13),2(10),4(9),5,7,11,14(18),16,19-nonaen-7-amine has a molecular weight of 578.72 g/mol, XLogP of 11.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-16-naphthalen-2-yl-N,N-diphenyl-15-oxa-17-azapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1(13),2(10),4(9),5,7,11,14(18),16,19-nonaen-7-amine is sourced from PubChem (CID 172504163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).