N,N-bis[2-[bis[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]amino]ethyl]-N',N'-bis[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]ethane-1,2-diamine

C84H72N4O12P6 — CID 164746026

IUPACN,N-bis[2-[bis[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]amino]ethyl]-N',N'-bis[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]ethane-1,2-diamine
SMILESO=P1(CN(CCN(CCN(CP2(=O)Oc3ccccc3-c3ccccc32)CP2(=O)Oc3ccccc3-c3ccccc32)CCN(CP2(=O)Oc3ccccc3-c3ccccc32)CP2(=O)Oc3ccccc3-c3ccccc32)CP2(=O)Oc3ccccc3-c3ccccc32)Oc2ccccc2-c2ccccc21
InChIInChI=1S/C84H72N4O12P6/c89-101(79-43-19-7-31-67(79)61-25-1-13-37-73(61)95-101)55-86(56-102(90)80-44-20-8-32-68(80)62-26-2-14-38-74(62)96-102)52-49-85(50-53-87(57-103(91)81-45-21-9-33-69(81)63-27-3-15-39-75(63)97-103)58-104(92)82-46-22-10-34-70(82)64-28-4-16-40-76(64)98-104)51-54-88(59-105(93)83-47-23-11-35-71(83)65-29-5-17-41-77(65)99-105)60-106(94)84-48-24-12-36-72(84)66-30-6-18-42-78(66)100-106/h1-48H,49-60H2
InChIKeyWAYWGZDAIFILLL-UHFFFAOYSA-N
MW1515.36 g/mol
LogP17.92
Rot. Bonds21

About N,N-bis[2-[bis[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]amino]ethyl]-N',N'-bis[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]ethane-1,2-diamine

N,N-bis[2-[bis[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]amino]ethyl]-N',N'-bis[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]ethane-1,2-diamine (PubChem CID 164746026) has the molecular formula C84H72N4O12P6 and a molecular weight of 1515.36 g/mol. Its IUPAC name is N,N-bis[2-[bis[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]amino]ethyl]-N',N'-bis[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN,N-bis[2-[bis[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]amino]ethyl]-N',N'-bis[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]ethane-1,2-diamine
PubChem CID164746026
Molecular FormulaC84H72N4O12P6
Molecular Weight1515.36 g/mol
Exact Mass1514.36
IUPAC NameN,N-bis[2-[bis[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]amino]ethyl]-N',N'-bis[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]ethane-1,2-diamine
SMILESO=P1(CN(CCN(CCN(CP2(=O)Oc3ccccc3-c3ccccc32)CP2(=O)Oc3ccccc3-c3ccccc32)CCN(CP2(=O)Oc3ccccc3-c3ccccc32)CP2(=O)Oc3ccccc3-c3ccccc32)CP2(=O)Oc3ccccc3-c3ccccc32)Oc2ccccc2-c2ccccc21
InChIInChI=1S/C84H72N4O12P6/c89-101(79-43-19-7-31-67(79)61-25-1-13-37-73(61)95-101)55-86(56-102(90)80-44-20-8-32-68(80)62-26-2-14-38-74(62)96-102)52-49-85(50-53-87(57-103(91)81-45-21-9-33-69(81)63-27-3-15-39-75(63)97-103)58-104(92)82-46-22-10-34-70(82)64-28-4-16-40-76(64)98-104)51-54-88(59-105(93)83-47-23-11-35-71(83)65-29-5-17-41-77(65)99-105)60-106(94)84-48-24-12-36-72(84)66-30-6-18-42-78(66)100-106/h1-48H,49-60H2
InChIKeyWAYWGZDAIFILLL-UHFFFAOYSA-N
XLogP17.92
TPSA170.76 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds21
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001515.36
LogP ≤ 517.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze N,N-bis[2-[bis[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]amino]ethyl]-N',N'-bis[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]ethane-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-bis[2-[bis[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]amino]ethyl]-N',N'-bis[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]ethane-1,2-diamine?
The IUPAC name of N,N-bis[2-[bis[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]amino]ethyl]-N',N'-bis[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]ethane-1,2-diamine (CID 164746026) is N,N-bis[2-[bis[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]amino]ethyl]-N',N'-bis[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]ethane-1,2-diamine.
What is the SMILES notation for N,N-bis[2-[bis[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]amino]ethyl]-N',N'-bis[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]ethane-1,2-diamine?
The canonical SMILES for N,N-bis[2-[bis[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]amino]ethyl]-N',N'-bis[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]ethane-1,2-diamine is O=P1(CN(CCN(CCN(CP2(=O)Oc3ccccc3-c3ccccc32)CP2(=O)Oc3ccccc3-c3ccccc32)CCN(CP2(=O)Oc3ccccc3-c3ccccc32)CP2(=O)Oc3ccccc3-c3ccccc32)CP2(=O)Oc3ccccc3-c3ccccc32)Oc2ccccc2-c2ccccc21.
What is the InChIKey of N,N-bis[2-[bis[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]amino]ethyl]-N',N'-bis[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]ethane-1,2-diamine?
The InChIKey is WAYWGZDAIFILLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H72N4O12P6/c89-101(79-43-19-7-31-67(79)61-25-1-13-37-73(61)95-101)55-86(56-102(90)80-44-20-8-32-68(80)62-26-2-14-38-74(62)96-102)52-49-85(50-53-87(57-103(91)81-45-21-9-33-69(81)63-27-3-15-39-75(63)97-103)58-104(92)82-46-22-10-34-70(82)64-28-4-16-40-76(64)98-104)51-54-88(59-105(93)83-47-23-11-35-71(83)65-29-5-17-41-77(65)99-105)60-106(94)84-48-24-12-36-72(84)66-30-6-18-42-78(66)100-106/h1-48H,49-60H2.
What are the key properties of N,N-bis[2-[bis[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]amino]ethyl]-N',N'-bis[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]ethane-1,2-diamine?
N,N-bis[2-[bis[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]amino]ethyl]-N',N'-bis[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]ethane-1,2-diamine has a molecular weight of 1515.36 g/mol, XLogP of 17.92, 21 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis[2-[bis[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]amino]ethyl]-N',N'-bis[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]ethane-1,2-diamine is sourced from PubChem (CID 164746026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).