N-(4-bromophenyl)-1-pyrrol-1-id-2-ylmethanimine;copper(1+);(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-diphenylphosphane

C50H40BrCuN2OP2 — CID 171365133

IUPACN-(4-bromophenyl)-1-pyrrol-1-id-2-ylmethanimine;copper(1+);(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-diphenylphosphane
SMILESBrc1ccc(/N=C/c2ccc[n-]2)cc1.CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21.[Cu+]
InChIInChI=1S/C39H32OP2.C11H8BrN2.Cu/c1-39(2)33-25-15-27-35(41(29-17-7-3-8-18-29)30-19-9-4-10-20-30)37(33)40-38-34(39)26-16-28-36(38)42(31-21-11-5-12-22-31)32-23-13-6-14-24-32;12-9-3-5-10(6-4-9)14-8-11-2-1-7-13-11;/h3-28H,1-2H3;1-8H;/q;-1;+1/b;14-8+;
InChIKeyLYCVEUSFVISIMN-TXTNVABFSA-N
MW890.28 g/mol
LogP10.79
Rot. Bonds8

About N-(4-bromophenyl)-1-pyrrol-1-id-2-ylmethanimine;copper(1+);(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-diphenylphosphane

N-(4-bromophenyl)-1-pyrrol-1-id-2-ylmethanimine;copper(1+);(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-diphenylphosphane (PubChem CID 171365133) has the molecular formula C50H40BrCuN2OP2 and a molecular weight of 890.28 g/mol. Its IUPAC name is N-(4-bromophenyl)-1-pyrrol-1-id-2-ylmethanimine;copper(1+);(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-diphenylphosphane.

Molecular Properties

Compound NameN-(4-bromophenyl)-1-pyrrol-1-id-2-ylmethanimine;copper(1+);(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-diphenylphosphane
PubChem CID171365133
Molecular FormulaC50H40BrCuN2OP2
Molecular Weight890.28 g/mol
Exact Mass888.11
IUPAC NameN-(4-bromophenyl)-1-pyrrol-1-id-2-ylmethanimine;copper(1+);(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-diphenylphosphane
SMILESBrc1ccc(/N=C/c2ccc[n-]2)cc1.CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21.[Cu+]
InChIInChI=1S/C39H32OP2.C11H8BrN2.Cu/c1-39(2)33-25-15-27-35(41(29-17-7-3-8-18-29)30-19-9-4-10-20-30)37(33)40-38-34(39)26-16-28-36(38)42(31-21-11-5-12-22-31)32-23-13-6-14-24-32;12-9-3-5-10(6-4-9)14-8-11-2-1-7-13-11;/h3-28H,1-2H3;1-8H;/q;-1;+1/b;14-8+;
InChIKeyLYCVEUSFVISIMN-TXTNVABFSA-N
XLogP10.79
TPSA35.69 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500890.28
LogP ≤ 510.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

copper(1+);N-(4-methylphenyl)-1-pyrrol-1-id-2-ylmethanimine;bis(triphenylphosphane)
CID 171365143
(9,9-dimethyl-5-phenylphosphanylxanthen-4-yl)-diphenylphosphane
CID 145025633
[9,9-dimethyl-5-[(2-methylphenyl)-phenylphosphanyl]xanthen-4-yl]-(2-methylphenyl)-phenylphosphane
CID 168812261
(3-methoxyphenyl)-[5-[(3-methoxyphenyl)-phenylphosphanyl]-9,9-dimethylxanthen-4-yl]-phenylphosphane
CID 138732432
(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-diphenylphosphane;9H-xanthene
CID 88764905
(2-methoxyphenyl)-[5-[(2-methoxyphenyl)-phenylphosphanyl]-9,9-dimethylxanthen-4-yl]-phenylphosphane
CID 154724363
4,5-bis(diphenylphosphoryl)-9,9-dimethylxanthene;(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-diphenylphosphane;hydrogen peroxide
CID 161019366
[5-diphenylphosphanyl-2-(methoxymethyl)-9,9-dimethylxanthen-4-yl]-diphenylphosphane
CID 126694706
(1Z,3E,5Z)-1-[(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-phenylphosphanyl]-5-hydrazinylidenepenta-1,3-dien-3-amine
CID 139401730
(4-diphenylphosphanyl-11,11-dimethyl-10H-cyclohepta[b]chromen-6-yl)-diphenylphosphane
CID 143050701
2-[4,5-bis(diphenylphosphanyl)-9,9-dimethylxanthen-1-yl]acetamide
CID 122478627
[5-bis[3,5-bis(trifluoromethyl)phenyl]phosphanyl-9,9-dimethylxanthen-4-yl]-bis[3,5-bis(trifluoromethyl)phenyl]phosphane
CID 6421024

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-1-pyrrol-1-id-2-ylmethanimine;copper(1+);(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-diphenylphosphane?
The IUPAC name of N-(4-bromophenyl)-1-pyrrol-1-id-2-ylmethanimine;copper(1+);(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-diphenylphosphane (CID 171365133) is N-(4-bromophenyl)-1-pyrrol-1-id-2-ylmethanimine;copper(1+);(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-diphenylphosphane.
What is the SMILES notation for N-(4-bromophenyl)-1-pyrrol-1-id-2-ylmethanimine;copper(1+);(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-diphenylphosphane?
The canonical SMILES for N-(4-bromophenyl)-1-pyrrol-1-id-2-ylmethanimine;copper(1+);(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-diphenylphosphane is Brc1ccc(/N=C/c2ccc[n-]2)cc1.CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21.[Cu+].
What is the InChIKey of N-(4-bromophenyl)-1-pyrrol-1-id-2-ylmethanimine;copper(1+);(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-diphenylphosphane?
The InChIKey is LYCVEUSFVISIMN-TXTNVABFSA-N. The full InChI is InChI=1S/C39H32OP2.C11H8BrN2.Cu/c1-39(2)33-25-15-27-35(41(29-17-7-3-8-18-29)30-19-9-4-10-20-30)37(33)40-38-34(39)26-16-28-36(38)42(31-21-11-5-12-22-31)32-23-13-6-14-24-32;12-9-3-5-10(6-4-9)14-8-11-2-1-7-13-11;/h3-28H,1-2H3;1-8H;/q;-1;+1/b;14-8+;.
What are the key properties of N-(4-bromophenyl)-1-pyrrol-1-id-2-ylmethanimine;copper(1+);(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-diphenylphosphane?
N-(4-bromophenyl)-1-pyrrol-1-id-2-ylmethanimine;copper(1+);(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-diphenylphosphane has a molecular weight of 890.28 g/mol, XLogP of 10.79, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-1-pyrrol-1-id-2-ylmethanimine;copper(1+);(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-diphenylphosphane is sourced from PubChem (CID 171365133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).