4-N,4-N-bis[4-(N-[4-[(3-ethyloxetan-3-yl)methoxymethyl]phenyl]anilino)phenyl]-1-N,1-N-diphenylbenzene-1,4-diamine

C68H66N4O4 — CID 59372141

About 4-N,4-N-bis[4-(N-[4-[(3-ethyloxetan-3-yl)methoxymethyl]phenyl]anilino)phenyl]-1-N,1-N-diphenylbenzene-1,4-diamine

4-N,4-N-bis[4-(N-[4-[(3-ethyloxetan-3-yl)methoxymethyl]phenyl]anilino)phenyl]-1-N,1-N-diphenylbenzene-1,4-diamine (PubChem CID 59372141) has the molecular formula C68H66N4O4 and a molecular weight of 1003.30 g/mol. Its IUPAC name is 4-N,4-N-bis[4-(N-[4-[(3-ethyloxetan-3-yl)methoxymethyl]phenyl]anilino)phenyl]-1-N,1-N-diphenylbenzene-1,4-diamine.

Molecular Properties

• Compound Name: 4-N,4-N-bis[4-(N-[4-[(3-ethyloxetan-3-yl)methoxymethyl]phenyl]anilino)phenyl]-1-N,1-N-diphenylbenzene-1,4-diamine
• PubChem CID: 59372141
• Molecular Formula: C68H66N4O4
• Molecular Weight: 1003.30 g/mol
• Exact Mass: 1002.51
• IUPAC Name: 4-N,4-N-bis[4-(N-[4-[(3-ethyloxetan-3-yl)methoxymethyl]phenyl]anilino)phenyl]-1-N,1-N-diphenylbenzene-1,4-diamine
• SMILES: CCC1(COCc2ccc(N(c3ccccc3)c3ccc(N(c4ccc(N(c5ccccc5)c5ccccc5)cc4)c4ccc(N(c5ccccc5)c5ccc(COCC6(CC)COC6)cc5)cc4)cc3)cc2)COC1
• InChI: InChI=1S/C68H66N4O4/c1-3-67(49-75-50-67)47-73-45-53-25-29-59(30-26-53)70(57-21-13-7-14-22-57)62-35-41-65(42-36-62)72(64-39-33-61(34-40-64)69(55-17-9-5-10-18-55)56-19-11-6-12-20-56)66-43-37-63(38-44-66)71(58-23-15-8-16-24-58)60-31-27-54(28-32-60)46-74-48-68(4-2)51-76-52-68/h5-44H,3-4,45-52H2,1-2H3
• InChIKey: NNPPUOARPXJHFY-UHFFFAOYSA-N
• XLogP: 17.45
• TPSA: 49.88 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 22
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1003.30
LogP ≤ 5	17.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-N,4-N-bis[4-(N-[4-[(3-ethyloxetan-3-yl)methoxymethyl]phenyl]anilino)phenyl]-1-N,1-N-diphenylbenzene-1,4-diamine?

The IUPAC name of 4-N,4-N-bis[4-(N-[4-[(3-ethyloxetan-3-yl)methoxymethyl]phenyl]anilino)phenyl]-1-N,1-N-diphenylbenzene-1,4-diamine (CID 59372141) is 4-N,4-N-bis[4-(N-[4-[(3-ethyloxetan-3-yl)methoxymethyl]phenyl]anilino)phenyl]-1-N,1-N-diphenylbenzene-1,4-diamine.

What is the SMILES notation for 4-N,4-N-bis[4-(N-[4-[(3-ethyloxetan-3-yl)methoxymethyl]phenyl]anilino)phenyl]-1-N,1-N-diphenylbenzene-1,4-diamine?

The canonical SMILES for 4-N,4-N-bis[4-(N-[4-[(3-ethyloxetan-3-yl)methoxymethyl]phenyl]anilino)phenyl]-1-N,1-N-diphenylbenzene-1,4-diamine is CCC1(COCc2ccc(N(c3ccccc3)c3ccc(N(c4ccc(N(c5ccccc5)c5ccccc5)cc4)c4ccc(N(c5ccccc5)c5ccc(COCC6(CC)COC6)cc5)cc4)cc3)cc2)COC1.

What is the InChIKey of 4-N,4-N-bis[4-(N-[4-[(3-ethyloxetan-3-yl)methoxymethyl]phenyl]anilino)phenyl]-1-N,1-N-diphenylbenzene-1,4-diamine?

The InChIKey is NNPPUOARPXJHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H66N4O4/c1-3-67(49-75-50-67)47-73-45-53-25-29-59(30-26-53)70(57-21-13-7-14-22-57)62-35-41-65(42-36-62)72(64-39-33-61(34-40-64)69(55-17-9-5-10-18-55)56-19-11-6-12-20-56)66-43-37-63(38-44-66)71(58-23-15-8-16-24-58)60-31-27-54(28-32-60)46-74-48-68(4-2)51-76-52-68/h5-44H,3-4,45-52H2,1-2H3.

What are the key properties of 4-N,4-N-bis[4-(N-[4-[(3-ethyloxetan-3-yl)methoxymethyl]phenyl]anilino)phenyl]-1-N,1-N-diphenylbenzene-1,4-diamine?

4-N,4-N-bis[4-(N-[4-[(3-ethyloxetan-3-yl)methoxymethyl]phenyl]anilino)phenyl]-1-N,1-N-diphenylbenzene-1,4-diamine has a molecular weight of 1003.30 g/mol, XLogP of 17.45, 22 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N,4-N-bis[4-(N-[4-[(3-ethyloxetan-3-yl)methoxymethyl]phenyl]anilino)phenyl]-1-N,1-N-diphenylbenzene-1,4-diamine is sourced from PubChem (CID 59372141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).