diphenyl-[4-[2-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-16-yl)pyrimidin-5-yl]phenyl]-selanylidene-λ5-phosphane

C46H31N4PSe — CID 140776298

IUPACdiphenyl-[4-[2-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-16-yl)pyrimidin-5-yl]phenyl]-selanylidene-λ5-phosphane
SMILES[Se]=P(c1ccccc1)(c1ccccc1)c1ccc(-c2cnc(-c3ccc4c(c3)N(c3ccccc3)c3cccc5c6ccccc6n-4c35)nc2)cc1
InChIInChI=1S/C46H31N4PSe/c52-51(36-15-6-2-7-16-36,37-17-8-3-9-18-37)38-26-23-32(24-27-38)34-30-47-46(48-31-34)33-25-28-42-44(29-33)49(35-13-4-1-5-14-35)43-22-12-20-40-39-19-10-11-21-41(39)50(42)45(40)43/h1-31H
InChIKeyWIBFPSOJOYZQBJ-UHFFFAOYSA-N
MW749.72 g/mol
LogP10.07
Rot. Bonds6

About diphenyl-[4-[2-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-16-yl)pyrimidin-5-yl]phenyl]-selanylidene-λ5-phosphane

diphenyl-[4-[2-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-16-yl)pyrimidin-5-yl]phenyl]-selanylidene-λ5-phosphane (PubChem CID 140776298) has the molecular formula C46H31N4PSe and a molecular weight of 749.72 g/mol. Its IUPAC name is diphenyl-[4-[2-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-16-yl)pyrimidin-5-yl]phenyl]-selanylidene-λ5-phosphane.

Molecular Properties

Compound Namediphenyl-[4-[2-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-16-yl)pyrimidin-5-yl]phenyl]-selanylidene-λ5-phosphane
PubChem CID140776298
Molecular FormulaC46H31N4PSe
Molecular Weight749.72 g/mol
Exact Mass750.15
IUPAC Namediphenyl-[4-[2-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-16-yl)pyrimidin-5-yl]phenyl]-selanylidene-λ5-phosphane
SMILES[Se]=P(c1ccccc1)(c1ccccc1)c1ccc(-c2cnc(-c3ccc4c(c3)N(c3ccccc3)c3cccc5c6ccccc6n-4c35)nc2)cc1
InChIInChI=1S/C46H31N4PSe/c52-51(36-15-6-2-7-16-36,37-17-8-3-9-18-37)38-26-23-32(24-27-38)34-30-47-46(48-31-34)33-25-28-42-44(29-33)49(35-13-4-1-5-14-35)43-22-12-20-40-39-19-10-11-21-41(39)50(42)45(40)43/h1-31H
InChIKeyWIBFPSOJOYZQBJ-UHFFFAOYSA-N
XLogP10.07
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.72
LogP ≤ 510.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze diphenyl-[4-[2-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-16-yl)pyrimidin-5-yl]phenyl]-selanylidene-λ5-phosphane with MolForge

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Related Compounds

diphenyl-[5-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-16-yl)naphthalen-1-yl]-sulfanylidene-λ5-phosphane
CID 126655974
[2-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-16-yl)pyrimidin-5-yl]-diphenyl-sulfanylidene-λ5-phosphane
CID 126655999
3-(9-phenylcarbazol-3-yl)-9-[5-[3-(3-phenylphenyl)phenyl]pyrimidin-2-yl]carbazole
CID 90086331
1-carbazol-9-yl-9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenyl]carbazole
CID 170096979
12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,16-diphenyl-26-(3-phenylphenyl)-2,12,16,26-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),3(15),4,6,8,10,13,18,20,22,24,27-dodecaene
CID 145243640
1-carbazol-9-yl-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 121459383
11-carbazol-9-yl-4,8,14,18-tetraphenyl-1,8,14-triazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 171467608
9-[2-carbazol-9-yl-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
CID 156577587
5-(4-phenylphenyl)-11-(5-phenylpyrimidin-2-yl)indolo[3,2-b]carbazole
CID 155139599
1-carbazol-9-yl-9-[9-[4-(4-phenylphenyl)phenyl]carbazol-2-yl]carbazole
CID 170659725
7-(3-phenylphenyl)-5-(2-phenylpyrimidin-5-yl)indolo[2,3-b]carbazole
CID 118529339
4-(3-carbazol-9-ylphenyl)-17-[3-(4-phenylphenyl)phenyl]-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene
CID 139484320

Frequently Asked Questions

What is the IUPAC name of diphenyl-[4-[2-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-16-yl)pyrimidin-5-yl]phenyl]-selanylidene-λ5-phosphane?
The IUPAC name of diphenyl-[4-[2-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-16-yl)pyrimidin-5-yl]phenyl]-selanylidene-λ5-phosphane (CID 140776298) is diphenyl-[4-[2-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-16-yl)pyrimidin-5-yl]phenyl]-selanylidene-λ5-phosphane.
What is the SMILES notation for diphenyl-[4-[2-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-16-yl)pyrimidin-5-yl]phenyl]-selanylidene-λ5-phosphane?
The canonical SMILES for diphenyl-[4-[2-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-16-yl)pyrimidin-5-yl]phenyl]-selanylidene-λ5-phosphane is [Se]=P(c1ccccc1)(c1ccccc1)c1ccc(-c2cnc(-c3ccc4c(c3)N(c3ccccc3)c3cccc5c6ccccc6n-4c35)nc2)cc1.
What is the InChIKey of diphenyl-[4-[2-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-16-yl)pyrimidin-5-yl]phenyl]-selanylidene-λ5-phosphane?
The InChIKey is WIBFPSOJOYZQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H31N4PSe/c52-51(36-15-6-2-7-16-36,37-17-8-3-9-18-37)38-26-23-32(24-27-38)34-30-47-46(48-31-34)33-25-28-42-44(29-33)49(35-13-4-1-5-14-35)43-22-12-20-40-39-19-10-11-21-41(39)50(42)45(40)43/h1-31H.
What are the key properties of diphenyl-[4-[2-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-16-yl)pyrimidin-5-yl]phenyl]-selanylidene-λ5-phosphane?
diphenyl-[4-[2-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-16-yl)pyrimidin-5-yl]phenyl]-selanylidene-λ5-phosphane has a molecular weight of 749.72 g/mol, XLogP of 10.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl-[4-[2-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-16-yl)pyrimidin-5-yl]phenyl]-selanylidene-λ5-phosphane is sourced from PubChem (CID 140776298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).