(Z)-1-[5-[2-[3,5-bis[2-[6-(3-methyl-1H-pyrazol-5-yl)-3-pyridinyl]phenyl]phenyl]phenyl]-2-pyridinyl]-3-iminobut-1-en-1-amine

C51H41N9 — CID 139352180

IUPAC(Z)-1-[5-[2-[3,5-bis[2-[6-(3-methyl-1H-pyrazol-5-yl)-3-pyridinyl]phenyl]phenyl]phenyl]-2-pyridinyl]-3-iminobut-1-en-1-amine
SMILES[H]/N=C(C)/C=C(\N)c1ccc(-c2ccccc2-c2cc(-c3ccccc3-c3ccc(-c4cc(C)n[nH]4)nc3)cc(-c3ccccc3-c3ccc(-c4cc(C)n[nH]4)nc3)c2)cn1
InChIInChI=1S/C51H41N9/c1-31(52)22-46(53)47-19-16-34(28-54-47)40-10-4-7-13-43(40)37-25-38(44-14-8-5-11-41(44)35-17-20-48(55-29-35)50-23-32(2)57-59-50)27-39(26-37)45-15-9-6-12-42(45)36-18-21-49(56-30-36)51-24-33(3)58-60-51/h4-30,52H,53H2,1-3H3,(H,57,59)(H,58,60)/b46-22-,52-31+
InChIKeyJFWGSFNNWVTMCS-TWUQUNTOSA-N
MW779.95 g/mol
LogP11.61
Rot. Bonds10

About (Z)-1-[5-[2-[3,5-bis[2-[6-(3-methyl-1H-pyrazol-5-yl)-3-pyridinyl]phenyl]phenyl]phenyl]-2-pyridinyl]-3-iminobut-1-en-1-amine

(Z)-1-[5-[2-[3,5-bis[2-[6-(3-methyl-1H-pyrazol-5-yl)-3-pyridinyl]phenyl]phenyl]phenyl]-2-pyridinyl]-3-iminobut-1-en-1-amine (PubChem CID 139352180) has the molecular formula C51H41N9 and a molecular weight of 779.95 g/mol. Its IUPAC name is (Z)-1-[5-[2-[3,5-bis[2-[6-(3-methyl-1H-pyrazol-5-yl)-3-pyridinyl]phenyl]phenyl]phenyl]-2-pyridinyl]-3-iminobut-1-en-1-amine.

Molecular Properties

Compound Name(Z)-1-[5-[2-[3,5-bis[2-[6-(3-methyl-1H-pyrazol-5-yl)-3-pyridinyl]phenyl]phenyl]phenyl]-2-pyridinyl]-3-iminobut-1-en-1-amine
PubChem CID139352180
Molecular FormulaC51H41N9
Molecular Weight779.95 g/mol
Exact Mass779.35
IUPAC Name(Z)-1-[5-[2-[3,5-bis[2-[6-(3-methyl-1H-pyrazol-5-yl)-3-pyridinyl]phenyl]phenyl]phenyl]-2-pyridinyl]-3-iminobut-1-en-1-amine
SMILES[H]/N=C(C)/C=C(\N)c1ccc(-c2ccccc2-c2cc(-c3ccccc3-c3ccc(-c4cc(C)n[nH]4)nc3)cc(-c3ccccc3-c3ccc(-c4cc(C)n[nH]4)nc3)c2)cn1
InChIInChI=1S/C51H41N9/c1-31(52)22-46(53)47-19-16-34(28-54-47)40-10-4-7-13-43(40)37-25-38(44-14-8-5-11-41(44)35-17-20-48(55-29-35)50-23-32(2)57-59-50)27-39(26-37)45-15-9-6-12-42(45)36-18-21-49(56-30-36)51-24-33(3)58-60-51/h4-30,52H,53H2,1-3H3,(H,57,59)(H,58,60)/b46-22-,52-31+
InChIKeyJFWGSFNNWVTMCS-TWUQUNTOSA-N
XLogP11.61
TPSA145.90 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.95
LogP ≤ 511.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-[5-[2-[3,5-bis[2-[6-(3-methyl-1H-pyrazol-5-yl)-3-pyridinyl]phenyl]phenyl]phenyl]-2-pyridinyl]-3-iminobut-1-en-1-amine?
The IUPAC name of (Z)-1-[5-[2-[3,5-bis[2-[6-(3-methyl-1H-pyrazol-5-yl)-3-pyridinyl]phenyl]phenyl]phenyl]-2-pyridinyl]-3-iminobut-1-en-1-amine (CID 139352180) is (Z)-1-[5-[2-[3,5-bis[2-[6-(3-methyl-1H-pyrazol-5-yl)-3-pyridinyl]phenyl]phenyl]phenyl]-2-pyridinyl]-3-iminobut-1-en-1-amine.
What is the SMILES notation for (Z)-1-[5-[2-[3,5-bis[2-[6-(3-methyl-1H-pyrazol-5-yl)-3-pyridinyl]phenyl]phenyl]phenyl]-2-pyridinyl]-3-iminobut-1-en-1-amine?
The canonical SMILES for (Z)-1-[5-[2-[3,5-bis[2-[6-(3-methyl-1H-pyrazol-5-yl)-3-pyridinyl]phenyl]phenyl]phenyl]-2-pyridinyl]-3-iminobut-1-en-1-amine is [H]/N=C(C)/C=C(\N)c1ccc(-c2ccccc2-c2cc(-c3ccccc3-c3ccc(-c4cc(C)n[nH]4)nc3)cc(-c3ccccc3-c3ccc(-c4cc(C)n[nH]4)nc3)c2)cn1.
What is the InChIKey of (Z)-1-[5-[2-[3,5-bis[2-[6-(3-methyl-1H-pyrazol-5-yl)-3-pyridinyl]phenyl]phenyl]phenyl]-2-pyridinyl]-3-iminobut-1-en-1-amine?
The InChIKey is JFWGSFNNWVTMCS-TWUQUNTOSA-N. The full InChI is InChI=1S/C51H41N9/c1-31(52)22-46(53)47-19-16-34(28-54-47)40-10-4-7-13-43(40)37-25-38(44-14-8-5-11-41(44)35-17-20-48(55-29-35)50-23-32(2)57-59-50)27-39(26-37)45-15-9-6-12-42(45)36-18-21-49(56-30-36)51-24-33(3)58-60-51/h4-30,52H,53H2,1-3H3,(H,57,59)(H,58,60)/b46-22-,52-31+.
What are the key properties of (Z)-1-[5-[2-[3,5-bis[2-[6-(3-methyl-1H-pyrazol-5-yl)-3-pyridinyl]phenyl]phenyl]phenyl]-2-pyridinyl]-3-iminobut-1-en-1-amine?
(Z)-1-[5-[2-[3,5-bis[2-[6-(3-methyl-1H-pyrazol-5-yl)-3-pyridinyl]phenyl]phenyl]phenyl]-2-pyridinyl]-3-iminobut-1-en-1-amine has a molecular weight of 779.95 g/mol, XLogP of 11.61, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[5-[2-[3,5-bis[2-[6-(3-methyl-1H-pyrazol-5-yl)-3-pyridinyl]phenyl]phenyl]phenyl]-2-pyridinyl]-3-iminobut-1-en-1-amine is sourced from PubChem (CID 139352180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).