3-N,3-N,12-N,12-N-tetraphenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene-3,12-diamine

C40H28N2O — CID 168855613

IUPAC3-N,3-N,12-N,12-N-tetraphenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene-3,12-diamine
SMILESc1ccc(N(c2ccccc2)c2cccc3c2-c2cccc4c(N(c5ccccc5)c5ccccc5)ccc(c24)O3)cc1
InChIInChI=1S/C40H28N2O/c1-5-15-29(16-6-1)41(30-17-7-2-8-18-30)35-27-28-38-39-33(35)23-13-24-34(39)40-36(25-14-26-37(40)43-38)42(31-19-9-3-10-20-31)32-21-11-4-12-22-32/h1-28H
InChIKeyVTLQSSSCNKELHC-UHFFFAOYSA-N
MW552.68 g/mol
LogP11.55
Rot. Bonds6

About 3-N,3-N,12-N,12-N-tetraphenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene-3,12-diamine

3-N,3-N,12-N,12-N-tetraphenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene-3,12-diamine (PubChem CID 168855613) has the molecular formula C40H28N2O and a molecular weight of 552.68 g/mol. Its IUPAC name is 3-N,3-N,12-N,12-N-tetraphenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene-3,12-diamine.

Molecular Properties

Compound Name3-N,3-N,12-N,12-N-tetraphenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene-3,12-diamine
PubChem CID168855613
Molecular FormulaC40H28N2O
Molecular Weight552.68 g/mol
Exact Mass552.22
IUPAC Name3-N,3-N,12-N,12-N-tetraphenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene-3,12-diamine
SMILESc1ccc(N(c2ccccc2)c2cccc3c2-c2cccc4c(N(c5ccccc5)c5ccccc5)ccc(c24)O3)cc1
InChIInChI=1S/C40H28N2O/c1-5-15-29(16-6-1)41(30-17-7-2-8-18-30)35-27-28-38-39-33(35)23-13-24-34(39)40-36(25-14-26-37(40)43-38)42(31-19-9-3-10-20-31)32-21-11-4-12-22-32/h1-28H
InChIKeyVTLQSSSCNKELHC-UHFFFAOYSA-N
XLogP11.55
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.68
LogP ≤ 511.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-N,3-N,12-N,12-N-tetraphenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene-3,12-diamine with MolForge

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Related Compounds

12-N,12-N-bis(9,9-dimethylfluoren-2-yl)-3-N,3-N-diphenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene-3,12-diamine
CID 168855721
12-N-(4-dibenzofuran-4-ylphenyl)-3-N,3-N-diphenyl-12-N-[4-(4-phenylphenyl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene-3,12-diamine
CID 168855917
12-(4,6-diphenylpyrimidin-2-yl)-N-phenyl-N-(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-3-amine
CID 170183244
4-N,4-N,12-N,12-N-tetraphenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-4,12-diamine
CID 168855914
6-N,6-N,12-N-triphenyl-12-N-[4-(4-phenylphenyl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-6,12-diamine
CID 168855927
N,N-diphenyl-4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-amine
CID 168855726
5-N,5-N-diphenyl-12-N,12-N-bis(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-5,12-diamine
CID 168855809
11-N,11-N-diphenyl-3-N,3-N-bis(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene-3,11-diamine
CID 168855464
10-N-naphthalen-1-yl-3-N,3-N,10-N-tris(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene-3,10-diamine
CID 166900430
N,N-bis(4-phenylphenyl)-8-oxapentacyclo[13.7.1.02,7.09,14.019,23]tricosa-1(22),2,4,6,9,11,13,15(23),16,18,20-undecaen-18-amine
CID 146509754
5-(4,6-diphenyl-1,3,5-triazin-2-yl)-N,N-diphenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-amine
CID 170183055
4-(4,6-diphenyl-1,3,5-triazin-2-yl)-N-phenyl-N-(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-amine
CID 170183186

Frequently Asked Questions

What is the IUPAC name of 3-N,3-N,12-N,12-N-tetraphenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene-3,12-diamine?
The IUPAC name of 3-N,3-N,12-N,12-N-tetraphenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene-3,12-diamine (CID 168855613) is 3-N,3-N,12-N,12-N-tetraphenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene-3,12-diamine.
What is the SMILES notation for 3-N,3-N,12-N,12-N-tetraphenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene-3,12-diamine?
The canonical SMILES for 3-N,3-N,12-N,12-N-tetraphenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene-3,12-diamine is c1ccc(N(c2ccccc2)c2cccc3c2-c2cccc4c(N(c5ccccc5)c5ccccc5)ccc(c24)O3)cc1.
What is the InChIKey of 3-N,3-N,12-N,12-N-tetraphenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene-3,12-diamine?
The InChIKey is VTLQSSSCNKELHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H28N2O/c1-5-15-29(16-6-1)41(30-17-7-2-8-18-30)35-27-28-38-39-33(35)23-13-24-34(39)40-36(25-14-26-37(40)43-38)42(31-19-9-3-10-20-31)32-21-11-4-12-22-32/h1-28H.
What are the key properties of 3-N,3-N,12-N,12-N-tetraphenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene-3,12-diamine?
3-N,3-N,12-N,12-N-tetraphenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene-3,12-diamine has a molecular weight of 552.68 g/mol, XLogP of 11.55, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,3-N,12-N,12-N-tetraphenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene-3,12-diamine is sourced from PubChem (CID 168855613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).