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

C46H32N2O — CID 172504263

IUPAC12,12-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
SMILESCC1(C)c2cc3cc(N(c4ccccc4)c4ccccc4)ccc3cc2-c2ccc3c(ccc4nc(-c5ccc6ccccc6c5)oc43)c21
InChIInChI=1S/C46H32N2O/c1-46(2)41-28-33-26-36(48(34-13-5-3-6-14-34)35-15-7-4-8-16-35)20-19-31(33)27-40(41)38-21-22-39-37(43(38)46)23-24-42-44(39)49-45(47-42)32-18-17-29-11-9-10-12-30(29)25-32/h3-28H,1-2H3
InChIKeyDTBLNFWPJFXPME-UHFFFAOYSA-N
MW628.78 g/mol
LogP12.73
Rot. Bonds4

About 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

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 (PubChem CID 172504263) has the molecular formula C46H32N2O and a molecular weight of 628.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name12,12-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
PubChem CID172504263
Molecular FormulaC46H32N2O
Molecular Weight628.78 g/mol
Exact Mass628.25
IUPAC Name12,12-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
SMILESCC1(C)c2cc3cc(N(c4ccccc4)c4ccccc4)ccc3cc2-c2ccc3c(ccc4nc(-c5ccc6ccccc6c5)oc43)c21
InChIInChI=1S/C46H32N2O/c1-46(2)41-28-33-26-36(48(34-13-5-3-6-14-34)35-15-7-4-8-16-35)20-19-31(33)27-40(41)38-21-22-39-37(43(38)46)23-24-42-44(39)49-45(47-42)32-18-17-29-11-9-10-12-30(29)25-32/h3-28H,1-2H3
InChIKeyDTBLNFWPJFXPME-UHFFFAOYSA-N
XLogP12.73
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.78
LogP ≤ 512.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

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
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
N-(11,11-dimethylbenzo[b]fluoren-2-yl)-N,2-diphenylnaphtho[2,1-g][1,3]benzoxazol-10-amine
CID 168743074
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
11,11-dimethyl-3-N,3-N,9-N,9-N-tetraphenylbenzo[a]fluorene-3,9-diamine;11,11-dimethyl-2-N,2-N,8-N,8-N-tetraphenylbenzo[b]fluorene-2,8-diamine
CID 160909742
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
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
11,11-dimethyl-N,N-diphenylbenzo[a]fluoren-3-amine;11,11-dimethyl-N,N-diphenyl-2-[4-(N-phenylanilino)phenyl]benzo[b]fluoren-8-amine;11,11-dimethyl-N,N-diphenyl-8-[4-(N-phenylanilino)phenyl]benzo[b]fluoren-2-amine
CID 163735962
3,3-dimethyl-16-naphthalen-2-yl-N,N-diphenyl-15-thia-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-6-amine
CID 172504373
9,9-dimethyl-N-phenyl-7-(5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16,18,20-decaen-14-yl)-N-(3-phenylphenyl)fluoren-2-amine
CID 176631437

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)c2cc3cc(N(c4ccccc4)c4ccccc4)ccc3cc2-c2ccc3c(ccc4nc(-c5ccc6ccccc6c5)oc43)c21.
What is the InChIKey of 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?
The InChIKey is DTBLNFWPJFXPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H32N2O/c1-46(2)41-28-33-26-36(48(34-13-5-3-6-14-34)35-15-7-4-8-16-35)20-19-31(33)27-40(41)38-21-22-39-37(43(38)46)23-24-42-44(39)49-45(47-42)32-18-17-29-11-9-10-12-30(29)25-32/h3-28H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 628.78 g/mol, XLogP of 12.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172504263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).