6-[5-[2-[3,5-bis(6-cyanonaphthalen-2-yl)-4-(2-hydroxyethoxy)phenyl]propan-2-yl]-3-(6-cyanonaphthalen-2-yl)-2-(2-hydroxyethoxy)phenyl]naphthalene-2-carbonitrile

C63H44N4O4 — CID 174196801

IUPAC6-[5-[2-[3,5-bis(6-cyanonaphthalen-2-yl)-4-(2-hydroxyethoxy)phenyl]propan-2-yl]-3-(6-cyanonaphthalen-2-yl)-2-(2-hydroxyethoxy)phenyl]naphthalene-2-carbonitrile
SMILESCC(C)(c1cc(-c2ccc3cc(C#N)ccc3c2)c(OCCO)c(-c2ccc3cc(C#N)ccc3c2)c1)c1cc(-c2ccc3cc(C#N)ccc3c2)c(OCCO)c(-c2ccc3cc(C#N)ccc3c2)c1
InChIInChI=1S/C63H44N4O4/c1-63(2,55-31-57(51-15-11-43-23-39(35-64)3-7-47(43)27-51)61(70-21-19-68)58(32-55)52-16-12-44-24-40(36-65)4-8-48(44)28-52)56-33-59(53-17-13-45-25-41(37-66)5-9-49(45)29-53)62(71-22-20-69)60(34-56)54-18-14-46-26-42(38-67)6-10-50(46)30-54/h3-18,23-34,68-69H,19-22H2,1-2H3
InChIKeyQPSFUPPDUOYSNQ-UHFFFAOYSA-N
MW921.07 g/mol
LogP13.52
Rot. Bonds12

About 6-[5-[2-[3,5-bis(6-cyanonaphthalen-2-yl)-4-(2-hydroxyethoxy)phenyl]propan-2-yl]-3-(6-cyanonaphthalen-2-yl)-2-(2-hydroxyethoxy)phenyl]naphthalene-2-carbonitrile

6-[5-[2-[3,5-bis(6-cyanonaphthalen-2-yl)-4-(2-hydroxyethoxy)phenyl]propan-2-yl]-3-(6-cyanonaphthalen-2-yl)-2-(2-hydroxyethoxy)phenyl]naphthalene-2-carbonitrile (PubChem CID 174196801) has the molecular formula C63H44N4O4 and a molecular weight of 921.07 g/mol. Its IUPAC name is 6-[5-[2-[3,5-bis(6-cyanonaphthalen-2-yl)-4-(2-hydroxyethoxy)phenyl]propan-2-yl]-3-(6-cyanonaphthalen-2-yl)-2-(2-hydroxyethoxy)phenyl]naphthalene-2-carbonitrile.

Molecular Properties

Compound Name6-[5-[2-[3,5-bis(6-cyanonaphthalen-2-yl)-4-(2-hydroxyethoxy)phenyl]propan-2-yl]-3-(6-cyanonaphthalen-2-yl)-2-(2-hydroxyethoxy)phenyl]naphthalene-2-carbonitrile
PubChem CID174196801
Molecular FormulaC63H44N4O4
Molecular Weight921.07 g/mol
Exact Mass920.34
IUPAC Name6-[5-[2-[3,5-bis(6-cyanonaphthalen-2-yl)-4-(2-hydroxyethoxy)phenyl]propan-2-yl]-3-(6-cyanonaphthalen-2-yl)-2-(2-hydroxyethoxy)phenyl]naphthalene-2-carbonitrile
SMILESCC(C)(c1cc(-c2ccc3cc(C#N)ccc3c2)c(OCCO)c(-c2ccc3cc(C#N)ccc3c2)c1)c1cc(-c2ccc3cc(C#N)ccc3c2)c(OCCO)c(-c2ccc3cc(C#N)ccc3c2)c1
InChIInChI=1S/C63H44N4O4/c1-63(2,55-31-57(51-15-11-43-23-39(35-64)3-7-47(43)27-51)61(70-21-19-68)58(32-55)52-16-12-44-24-40(36-65)4-8-48(44)28-52)56-33-59(53-17-13-45-25-41(37-66)5-9-49(45)29-53)62(71-22-20-69)60(34-56)54-18-14-46-26-42(38-67)6-10-50(46)30-54/h3-18,23-34,68-69H,19-22H2,1-2H3
InChIKeyQPSFUPPDUOYSNQ-UHFFFAOYSA-N
XLogP13.52
TPSA154.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.07
LogP ≤ 513.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[5-[2-[3,5-bis(6-cyanonaphthalen-2-yl)-4-(2-hydroxyethoxy)phenyl]propan-2-yl]-3-(6-cyanonaphthalen-2-yl)-2-(2-hydroxyethoxy)phenyl]naphthalene-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[5-[2-[3,5-bis(6-cyanonaphthalen-2-yl)-4-(2-hydroxyethoxy)phenyl]propan-2-yl]-3-(6-cyanonaphthalen-2-yl)-2-(2-hydroxyethoxy)phenyl]naphthalene-2-carbonitrile?
The IUPAC name of 6-[5-[2-[3,5-bis(6-cyanonaphthalen-2-yl)-4-(2-hydroxyethoxy)phenyl]propan-2-yl]-3-(6-cyanonaphthalen-2-yl)-2-(2-hydroxyethoxy)phenyl]naphthalene-2-carbonitrile (CID 174196801) is 6-[5-[2-[3,5-bis(6-cyanonaphthalen-2-yl)-4-(2-hydroxyethoxy)phenyl]propan-2-yl]-3-(6-cyanonaphthalen-2-yl)-2-(2-hydroxyethoxy)phenyl]naphthalene-2-carbonitrile.
What is the SMILES notation for 6-[5-[2-[3,5-bis(6-cyanonaphthalen-2-yl)-4-(2-hydroxyethoxy)phenyl]propan-2-yl]-3-(6-cyanonaphthalen-2-yl)-2-(2-hydroxyethoxy)phenyl]naphthalene-2-carbonitrile?
The canonical SMILES for 6-[5-[2-[3,5-bis(6-cyanonaphthalen-2-yl)-4-(2-hydroxyethoxy)phenyl]propan-2-yl]-3-(6-cyanonaphthalen-2-yl)-2-(2-hydroxyethoxy)phenyl]naphthalene-2-carbonitrile is CC(C)(c1cc(-c2ccc3cc(C#N)ccc3c2)c(OCCO)c(-c2ccc3cc(C#N)ccc3c2)c1)c1cc(-c2ccc3cc(C#N)ccc3c2)c(OCCO)c(-c2ccc3cc(C#N)ccc3c2)c1.
What is the InChIKey of 6-[5-[2-[3,5-bis(6-cyanonaphthalen-2-yl)-4-(2-hydroxyethoxy)phenyl]propan-2-yl]-3-(6-cyanonaphthalen-2-yl)-2-(2-hydroxyethoxy)phenyl]naphthalene-2-carbonitrile?
The InChIKey is QPSFUPPDUOYSNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H44N4O4/c1-63(2,55-31-57(51-15-11-43-23-39(35-64)3-7-47(43)27-51)61(70-21-19-68)58(32-55)52-16-12-44-24-40(36-65)4-8-48(44)28-52)56-33-59(53-17-13-45-25-41(37-66)5-9-49(45)29-53)62(71-22-20-69)60(34-56)54-18-14-46-26-42(38-67)6-10-50(46)30-54/h3-18,23-34,68-69H,19-22H2,1-2H3.
What are the key properties of 6-[5-[2-[3,5-bis(6-cyanonaphthalen-2-yl)-4-(2-hydroxyethoxy)phenyl]propan-2-yl]-3-(6-cyanonaphthalen-2-yl)-2-(2-hydroxyethoxy)phenyl]naphthalene-2-carbonitrile?
6-[5-[2-[3,5-bis(6-cyanonaphthalen-2-yl)-4-(2-hydroxyethoxy)phenyl]propan-2-yl]-3-(6-cyanonaphthalen-2-yl)-2-(2-hydroxyethoxy)phenyl]naphthalene-2-carbonitrile has a molecular weight of 921.07 g/mol, XLogP of 13.52, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[2-[3,5-bis(6-cyanonaphthalen-2-yl)-4-(2-hydroxyethoxy)phenyl]propan-2-yl]-3-(6-cyanonaphthalen-2-yl)-2-(2-hydroxyethoxy)phenyl]naphthalene-2-carbonitrile is sourced from PubChem (CID 174196801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).