tris(1-N,4-N-bis(4-ethynylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine);ethane;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;2-propan-2-yl-6-prop-2-ynoxynaphthalene

C150H134N6O — CID 160894288

IUPACtris(1-N,4-N-bis(4-ethynylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine);ethane;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;2-propan-2-yl-6-prop-2-ynoxynaphthalene
SMILESC#CCOc1ccc2cc(C(C)C)ccc2c1.C#Cc1ccc(N(c2ccccc2)c2ccc(N(c3ccccc3)c3ccc(C#C)cc3)cc2)cc1.C#Cc1ccc(N(c2ccccc2)c2ccc(N(c3ccccc3)c3ccc(C#C)cc3)cc2)cc1.C#Cc1ccc(N(c2ccccc2)c2ccc(N(c3ccccc3)c3ccc(C#C)cc3)cc2)cc1.CC.CC.CC.CC(C)c1ccc2ccccc2c1.CC(C)c1cccc2ccccc12
InChIInChI=1S/3C34H24N2.C16H16O.2C13H14.3C2H6/c3*1-3-27-15-19-31(20-16-27)35(29-11-7-5-8-12-29)33-23-25-34(26-24-33)36(30-13-9-6-10-14-30)32-21-17-28(4-2)18-22-32;1-4-9-17-16-8-7-14-10-13(12(2)3)5-6-15(14)11-16;1-10(2)12-9-5-7-11-6-3-4-8-13(11)12;1-10(2)12-8-7-11-5-3-4-6-13(11)9-12;3*1-2/h3*1-2,5-26H;1,5-8,10-12H,9H2,2-3H3;2*3-10H,1-2H3;3*1-2H3
InChIKeySOQYLYIOJNSUAT-UHFFFAOYSA-N
MW2036.76 g/mol
LogP40.75
Rot. Bonds23

About tris(1-N,4-N-bis(4-ethynylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine);ethane;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;2-propan-2-yl-6-prop-2-ynoxynaphthalene

tris(1-N,4-N-bis(4-ethynylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine);ethane;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;2-propan-2-yl-6-prop-2-ynoxynaphthalene (PubChem CID 160894288) has the molecular formula C150H134N6O and a molecular weight of 2036.76 g/mol. Its IUPAC name is tris(1-N,4-N-bis(4-ethynylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine);ethane;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;2-propan-2-yl-6-prop-2-ynoxynaphthalene.

Molecular Properties

Compound Nametris(1-N,4-N-bis(4-ethynylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine);ethane;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;2-propan-2-yl-6-prop-2-ynoxynaphthalene
PubChem CID160894288
Molecular FormulaC150H134N6O
Molecular Weight2036.76 g/mol
Exact Mass2035.06
IUPAC Nametris(1-N,4-N-bis(4-ethynylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine);ethane;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;2-propan-2-yl-6-prop-2-ynoxynaphthalene
SMILESC#CCOc1ccc2cc(C(C)C)ccc2c1.C#Cc1ccc(N(c2ccccc2)c2ccc(N(c3ccccc3)c3ccc(C#C)cc3)cc2)cc1.C#Cc1ccc(N(c2ccccc2)c2ccc(N(c3ccccc3)c3ccc(C#C)cc3)cc2)cc1.C#Cc1ccc(N(c2ccccc2)c2ccc(N(c3ccccc3)c3ccc(C#C)cc3)cc2)cc1.CC.CC.CC.CC(C)c1ccc2ccccc2c1.CC(C)c1cccc2ccccc12
InChIInChI=1S/3C34H24N2.C16H16O.2C13H14.3C2H6/c3*1-3-27-15-19-31(20-16-27)35(29-11-7-5-8-12-29)33-23-25-34(26-24-33)36(30-13-9-6-10-14-30)32-21-17-28(4-2)18-22-32;1-4-9-17-16-8-7-14-10-13(12(2)3)5-6-15(14)11-16;1-10(2)12-9-5-7-11-6-3-4-8-13(11)12;1-10(2)12-8-7-11-5-3-4-6-13(11)9-12;3*1-2/h3*1-2,5-26H;1,5-8,10-12H,9H2,2-3H3;2*3-10H,1-2H3;3*1-2H3
InChIKeySOQYLYIOJNSUAT-UHFFFAOYSA-N
XLogP40.75
TPSA28.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms157
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002036.76
LogP ≤ 540.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tris(1-N,4-N-bis(4-ethynylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine);ethane;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;2-propan-2-yl-6-prop-2-ynoxynaphthalene with MolForge

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Frequently Asked Questions

What is the IUPAC name of tris(1-N,4-N-bis(4-ethynylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine);ethane;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;2-propan-2-yl-6-prop-2-ynoxynaphthalene?
The IUPAC name of tris(1-N,4-N-bis(4-ethynylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine);ethane;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;2-propan-2-yl-6-prop-2-ynoxynaphthalene (CID 160894288) is tris(1-N,4-N-bis(4-ethynylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine);ethane;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;2-propan-2-yl-6-prop-2-ynoxynaphthalene.
What is the SMILES notation for tris(1-N,4-N-bis(4-ethynylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine);ethane;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;2-propan-2-yl-6-prop-2-ynoxynaphthalene?
The canonical SMILES for tris(1-N,4-N-bis(4-ethynylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine);ethane;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;2-propan-2-yl-6-prop-2-ynoxynaphthalene is C#CCOc1ccc2cc(C(C)C)ccc2c1.C#Cc1ccc(N(c2ccccc2)c2ccc(N(c3ccccc3)c3ccc(C#C)cc3)cc2)cc1.C#Cc1ccc(N(c2ccccc2)c2ccc(N(c3ccccc3)c3ccc(C#C)cc3)cc2)cc1.C#Cc1ccc(N(c2ccccc2)c2ccc(N(c3ccccc3)c3ccc(C#C)cc3)cc2)cc1.CC.CC.CC.CC(C)c1ccc2ccccc2c1.CC(C)c1cccc2ccccc12.
What is the InChIKey of tris(1-N,4-N-bis(4-ethynylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine);ethane;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;2-propan-2-yl-6-prop-2-ynoxynaphthalene?
The InChIKey is SOQYLYIOJNSUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/3C34H24N2.C16H16O.2C13H14.3C2H6/c3*1-3-27-15-19-31(20-16-27)35(29-11-7-5-8-12-29)33-23-25-34(26-24-33)36(30-13-9-6-10-14-30)32-21-17-28(4-2)18-22-32;1-4-9-17-16-8-7-14-10-13(12(2)3)5-6-15(14)11-16;1-10(2)12-9-5-7-11-6-3-4-8-13(11)12;1-10(2)12-8-7-11-5-3-4-6-13(11)9-12;3*1-2/h3*1-2,5-26H;1,5-8,10-12H,9H2,2-3H3;2*3-10H,1-2H3;3*1-2H3.
What are the key properties of tris(1-N,4-N-bis(4-ethynylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine);ethane;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;2-propan-2-yl-6-prop-2-ynoxynaphthalene?
tris(1-N,4-N-bis(4-ethynylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine);ethane;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;2-propan-2-yl-6-prop-2-ynoxynaphthalene has a molecular weight of 2036.76 g/mol, XLogP of 40.75, 23 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1-N,4-N-bis(4-ethynylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine);ethane;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;2-propan-2-yl-6-prop-2-ynoxynaphthalene is sourced from PubChem (CID 160894288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).