3-N,10-N-bis(2,3,4,5,6-pentadeuteriophenyl)-3-N,10-N-diphenyl-19-oxapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8,10,12,14,16-nonaene-3,10-diamine

About 3-N,10-N-bis(2,3,4,5,6-pentadeuteriophenyl)-3-N,10-N-diphenyl-19-oxapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8,10,12,14,16-nonaene-3,10-diamine

3-N,10-N-bis(2,3,4,5,6-pentadeuteriophenyl)-3-N,10-N-diphenyl-19-oxapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8,10,12,14,16-nonaene-3,10-diamine (PubChem CID 118359830) has the molecular formula C42H28N2O and a molecular weight of 586.76 g/mol. Its IUPAC name is 3-N,10-N-bis(2,3,4,5,6-pentadeuteriophenyl)-3-N,10-N-diphenyl-19-oxapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8,10,12,14,16-nonaene-3,10-diamine.

Molecular Properties

Compound Name	3-N,10-N-bis(2,3,4,5,6-pentadeuteriophenyl)-3-N,10-N-diphenyl-19-oxapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8,10,12,14,16-nonaene-3,10-diamine
PubChem CID	118359830
Molecular Formula	C42H28N2O
Molecular Weight	586.76 g/mol
Exact Mass	586.28
IUPAC Name	3-N,10-N-bis(2,3,4,5,6-pentadeuteriophenyl)-3-N,10-N-diphenyl-19-oxapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8,10,12,14,16-nonaene-3,10-diamine
SMILES	[2H]c1c([2H])c([2H])c(N(c2ccccc2)c2cc3c4c(ccc5cc(N(c6ccccc6)c6c([2H])c([2H])c([2H])c([2H])c6[2H])c6cccc(c6c54)O3)c2)c([2H])c1[2H]
InChI	InChI=1S/C42H28N2O/c1-5-14-31(15-6-1)43(32-16-7-2-8-17-32)35-26-29-24-25-30-27-37(44(33-18-9-3-10-19-33)34-20-11-4-12-21-34)36-22-13-23-38-42(36)41(30)40(29)39(28-35)45-38/h1-28H/i1D,3D,5D,6D,9D,10D,14D,15D,18D,19D
InChIKey	SXHRDXHKUKTWEB-SZNWHDKUSA-N
XLogP	12.19
TPSA	15.71 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	6
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.76
LogP ≤ 5	12.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-N,10-N-bis(2,3,4,5,6-pentadeuteriophenyl)-3-N,10-N-diphenyl-19-oxapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8,10,12,14,16-nonaene-3,10-diamine?

The IUPAC name of 3-N,10-N-bis(2,3,4,5,6-pentadeuteriophenyl)-3-N,10-N-diphenyl-19-oxapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8,10,12,14,16-nonaene-3,10-diamine (CID 118359830) is 3-N,10-N-bis(2,3,4,5,6-pentadeuteriophenyl)-3-N,10-N-diphenyl-19-oxapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8,10,12,14,16-nonaene-3,10-diamine.

What is the SMILES notation for 3-N,10-N-bis(2,3,4,5,6-pentadeuteriophenyl)-3-N,10-N-diphenyl-19-oxapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8,10,12,14,16-nonaene-3,10-diamine?

The canonical SMILES for 3-N,10-N-bis(2,3,4,5,6-pentadeuteriophenyl)-3-N,10-N-diphenyl-19-oxapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8,10,12,14,16-nonaene-3,10-diamine is [2H]c1c([2H])c([2H])c(N(c2ccccc2)c2cc3c4c(ccc5cc(N(c6ccccc6)c6c([2H])c([2H])c([2H])c([2H])c6[2H])c6cccc(c6c54)O3)c2)c([2H])c1[2H].

What is the InChIKey of 3-N,10-N-bis(2,3,4,5,6-pentadeuteriophenyl)-3-N,10-N-diphenyl-19-oxapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8,10,12,14,16-nonaene-3,10-diamine?

The InChIKey is SXHRDXHKUKTWEB-SZNWHDKUSA-N. The full InChI is InChI=1S/C42H28N2O/c1-5-14-31(15-6-1)43(32-16-7-2-8-17-32)35-26-29-24-25-30-27-37(44(33-18-9-3-10-19-33)34-20-11-4-12-21-34)36-22-13-23-38-42(36)41(30)40(29)39(28-35)45-38/h1-28H/i1D,3D,5D,6D,9D,10D,14D,15D,18D,19D.

What are the key properties of 3-N,10-N-bis(2,3,4,5,6-pentadeuteriophenyl)-3-N,10-N-diphenyl-19-oxapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8,10,12,14,16-nonaene-3,10-diamine?

3-N,10-N-bis(2,3,4,5,6-pentadeuteriophenyl)-3-N,10-N-diphenyl-19-oxapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8,10,12,14,16-nonaene-3,10-diamine has a molecular weight of 586.76 g/mol, XLogP of 12.19, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N,10-N-bis(2,3,4,5,6-pentadeuteriophenyl)-3-N,10-N-diphenyl-19-oxapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8,10,12,14,16-nonaene-3,10-diamine is sourced from PubChem (CID 118359830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).