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

C52H36N2O — CID 172504438

IUPAC12,12-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
SMILESCC1(C)c2cc3ccc(N(c4ccc(-c5ccccc5)cc4)c4ccc5ccccc5c4)cc3cc2-c2ccc3c(ccc4nc(-c5ccccc5)oc43)c21
InChIInChI=1S/C52H36N2O/c1-52(2)47-32-38-20-24-42(54(41-23-19-34-13-9-10-16-37(34)29-41)40-21-17-35(18-22-40)33-11-5-3-6-12-33)30-39(38)31-46(47)44-25-26-45-43(49(44)52)27-28-48-50(45)55-51(53-48)36-14-7-4-8-15-36/h3-32H,1-2H3
InChIKeyUXQCCCYWMQKSJX-UHFFFAOYSA-N
MW704.87 g/mol
LogP14.40
Rot. Bonds5

About 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

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 (PubChem CID 172504438) has the molecular formula C52H36N2O and a molecular weight of 704.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name12,12-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
PubChem CID172504438
Molecular FormulaC52H36N2O
Molecular Weight704.87 g/mol
Exact Mass704.28
IUPAC Name12,12-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
SMILESCC1(C)c2cc3ccc(N(c4ccc(-c5ccccc5)cc4)c4ccc5ccccc5c4)cc3cc2-c2ccc3c(ccc4nc(-c5ccccc5)oc43)c21
InChIInChI=1S/C52H36N2O/c1-52(2)47-32-38-20-24-42(54(41-23-19-34-13-9-10-16-37(34)29-41)40-21-17-35(18-22-40)33-11-5-3-6-12-33)30-39(38)31-46(47)44-25-26-45-43(49(44)52)27-28-48-50(45)55-51(53-48)36-14-7-4-8-15-36/h3-32H,1-2H3
InChIKeyUXQCCCYWMQKSJX-UHFFFAOYSA-N
XLogP14.40
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.87
LogP ≤ 514.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 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-7-amine
CID 172504222
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
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
9,9-dimethyl-N-[4-(2-phenylbenzo[g][1,3]benzoxazol-6-yl)phenyl]-N-(4-phenylphenyl)fluoren-3-amine
CID 170028240
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
N-(4-naphthalen-2-ylphenyl)-5-phenyl-N-(4-phenylphenyl)-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 176631252
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
N-[4-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)phenyl]-N-(4-phenylphenyl)naphthalen-2-amine
CID 155473984
15,15-dimethyl-N-naphthalen-2-yl-20-phenyl-N-(4-phenylphenyl)-21-oxa-19-azahexacyclo[12.10.0.03,12.04,9.016,24.018,22]tetracosa-1(14),2,4(9),5,7,10,12,16,18(22),19,23-undecaen-6-amine
CID 172504380
N-(9,9-dimethylfluoren-2-yl)-N,2-diphenylnaphtho[2,1-g][1,3]benzoxazol-9-amine
CID 168743046

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)c2cc3ccc(N(c4ccc(-c5ccccc5)cc4)c4ccc5ccccc5c4)cc3cc2-c2ccc3c(ccc4nc(-c5ccccc5)oc43)c21.
What is the InChIKey of 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?
The InChIKey is UXQCCCYWMQKSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H36N2O/c1-52(2)47-32-38-20-24-42(54(41-23-19-34-13-9-10-16-37(34)29-41)40-21-17-35(18-22-40)33-11-5-3-6-12-33)30-39(38)31-46(47)44-25-26-45-43(49(44)52)27-28-48-50(45)55-51(53-48)36-14-7-4-8-15-36/h3-32H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 704.87 g/mol, XLogP of 14.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172504438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).