4-[(Z)-2-[2,6-bis[(Z)-2-[4-[bis(2-chloroethyl)amino]phenyl]ethenyl]pyrimidin-4-yl]ethenyl]-N,N-bis(2-chloroethyl)aniline

C40H43Cl6N5 — CID 99652850

IUPAC4-[(Z)-2-[2,6-bis[(Z)-2-[4-[bis(2-chloroethyl)amino]phenyl]ethenyl]pyrimidin-4-yl]ethenyl]-N,N-bis(2-chloroethyl)aniline
SMILESClCCN(CCCl)c1ccc(/C=C\c2cc(/C=C\c3ccc(N(CCCl)CCCl)cc3)nc(/C=C\c3ccc(N(CCCl)CCCl)cc3)n2)cc1
InChIInChI=1S/C40H43Cl6N5/c41-19-25-49(26-20-42)37-12-3-32(4-13-37)1-10-35-31-36(11-2-33-5-14-38(15-6-33)50(27-21-43)28-22-44)48-40(47-35)18-9-34-7-16-39(17-8-34)51(29-23-45)30-24-46/h1-18,31H,19-30H2/b10-1-,11-2-,18-9-
InChIKeyZWBYOFJBKIWIFV-PJBUVLOESA-N
MW806.54 g/mol
LogP10.84
Rot. Bonds21

About 4-[(Z)-2-[2,6-bis[(Z)-2-[4-[bis(2-chloroethyl)amino]phenyl]ethenyl]pyrimidin-4-yl]ethenyl]-N,N-bis(2-chloroethyl)aniline

4-[(Z)-2-[2,6-bis[(Z)-2-[4-[bis(2-chloroethyl)amino]phenyl]ethenyl]pyrimidin-4-yl]ethenyl]-N,N-bis(2-chloroethyl)aniline (PubChem CID 99652850) has the molecular formula C40H43Cl6N5 and a molecular weight of 806.54 g/mol. Its IUPAC name is 4-[(Z)-2-[2,6-bis[(Z)-2-[4-[bis(2-chloroethyl)amino]phenyl]ethenyl]pyrimidin-4-yl]ethenyl]-N,N-bis(2-chloroethyl)aniline.

Molecular Properties

Compound Name4-[(Z)-2-[2,6-bis[(Z)-2-[4-[bis(2-chloroethyl)amino]phenyl]ethenyl]pyrimidin-4-yl]ethenyl]-N,N-bis(2-chloroethyl)aniline
PubChem CID99652850
Molecular FormulaC40H43Cl6N5
Molecular Weight806.54 g/mol
Exact Mass803.16
IUPAC Name4-[(Z)-2-[2,6-bis[(Z)-2-[4-[bis(2-chloroethyl)amino]phenyl]ethenyl]pyrimidin-4-yl]ethenyl]-N,N-bis(2-chloroethyl)aniline
SMILESClCCN(CCCl)c1ccc(/C=C\c2cc(/C=C\c3ccc(N(CCCl)CCCl)cc3)nc(/C=C\c3ccc(N(CCCl)CCCl)cc3)n2)cc1
InChIInChI=1S/C40H43Cl6N5/c41-19-25-49(26-20-42)37-12-3-32(4-13-37)1-10-35-31-36(11-2-33-5-14-38(15-6-33)50(27-21-43)28-22-44)48-40(47-35)18-9-34-7-16-39(17-8-34)51(29-23-45)30-24-46/h1-18,31H,19-30H2/b10-1-,11-2-,18-9-
InChIKeyZWBYOFJBKIWIFV-PJBUVLOESA-N
XLogP10.84
TPSA35.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.54
LogP ≤ 510.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-2-[2,6-bis[(Z)-2-[4-[bis(2-chloroethyl)amino]phenyl]ethenyl]pyrimidin-4-yl]ethenyl]-N,N-bis(2-chloroethyl)aniline?
The IUPAC name of 4-[(Z)-2-[2,6-bis[(Z)-2-[4-[bis(2-chloroethyl)amino]phenyl]ethenyl]pyrimidin-4-yl]ethenyl]-N,N-bis(2-chloroethyl)aniline (CID 99652850) is 4-[(Z)-2-[2,6-bis[(Z)-2-[4-[bis(2-chloroethyl)amino]phenyl]ethenyl]pyrimidin-4-yl]ethenyl]-N,N-bis(2-chloroethyl)aniline.
What is the SMILES notation for 4-[(Z)-2-[2,6-bis[(Z)-2-[4-[bis(2-chloroethyl)amino]phenyl]ethenyl]pyrimidin-4-yl]ethenyl]-N,N-bis(2-chloroethyl)aniline?
The canonical SMILES for 4-[(Z)-2-[2,6-bis[(Z)-2-[4-[bis(2-chloroethyl)amino]phenyl]ethenyl]pyrimidin-4-yl]ethenyl]-N,N-bis(2-chloroethyl)aniline is ClCCN(CCCl)c1ccc(/C=C\c2cc(/C=C\c3ccc(N(CCCl)CCCl)cc3)nc(/C=C\c3ccc(N(CCCl)CCCl)cc3)n2)cc1.
What is the InChIKey of 4-[(Z)-2-[2,6-bis[(Z)-2-[4-[bis(2-chloroethyl)amino]phenyl]ethenyl]pyrimidin-4-yl]ethenyl]-N,N-bis(2-chloroethyl)aniline?
The InChIKey is ZWBYOFJBKIWIFV-PJBUVLOESA-N. The full InChI is InChI=1S/C40H43Cl6N5/c41-19-25-49(26-20-42)37-12-3-32(4-13-37)1-10-35-31-36(11-2-33-5-14-38(15-6-33)50(27-21-43)28-22-44)48-40(47-35)18-9-34-7-16-39(17-8-34)51(29-23-45)30-24-46/h1-18,31H,19-30H2/b10-1-,11-2-,18-9-.
What are the key properties of 4-[(Z)-2-[2,6-bis[(Z)-2-[4-[bis(2-chloroethyl)amino]phenyl]ethenyl]pyrimidin-4-yl]ethenyl]-N,N-bis(2-chloroethyl)aniline?
4-[(Z)-2-[2,6-bis[(Z)-2-[4-[bis(2-chloroethyl)amino]phenyl]ethenyl]pyrimidin-4-yl]ethenyl]-N,N-bis(2-chloroethyl)aniline has a molecular weight of 806.54 g/mol, XLogP of 10.84, 21 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-2-[2,6-bis[(Z)-2-[4-[bis(2-chloroethyl)amino]phenyl]ethenyl]pyrimidin-4-yl]ethenyl]-N,N-bis(2-chloroethyl)aniline is sourced from PubChem (CID 99652850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).