diphenyl-selanylidene-(3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4(9),5,7,11,13,15,17,19,21,23-dodecaen-5-yl)-λ5-phosphane

C34H22N3PSe — CID 154586299

IUPACdiphenyl-selanylidene-(3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4(9),5,7,11,13,15,17,19,21,23-dodecaen-5-yl)-λ5-phosphane
SMILES[Se]=P(c1ccccc1)(c1ccccc1)c1cccc2c1nc1c3cc4ccccc4nc3c3ccccc3n21
InChIInChI=1S/C34H22N3PSe/c39-38(24-13-3-1-4-14-24,25-15-5-2-6-16-25)31-21-11-20-30-33(31)36-34-27-22-23-12-7-9-18-28(23)35-32(27)26-17-8-10-19-29(26)37(30)34/h1-22H
InChIKeyPPZUUZFUNNYRFT-UHFFFAOYSA-N
MW582.51 g/mol
LogP6.72
Rot. Bonds3

About diphenyl-selanylidene-(3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4(9),5,7,11,13,15,17,19,21,23-dodecaen-5-yl)-λ5-phosphane

diphenyl-selanylidene-(3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4(9),5,7,11,13,15,17,19,21,23-dodecaen-5-yl)-λ5-phosphane (PubChem CID 154586299) has the molecular formula C34H22N3PSe and a molecular weight of 582.51 g/mol. Its IUPAC name is diphenyl-selanylidene-(3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4(9),5,7,11,13,15,17,19,21,23-dodecaen-5-yl)-λ5-phosphane.

Molecular Properties

Compound Namediphenyl-selanylidene-(3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4(9),5,7,11,13,15,17,19,21,23-dodecaen-5-yl)-λ5-phosphane
PubChem CID154586299
Molecular FormulaC34H22N3PSe
Molecular Weight582.51 g/mol
Exact Mass583.07
IUPAC Namediphenyl-selanylidene-(3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4(9),5,7,11,13,15,17,19,21,23-dodecaen-5-yl)-λ5-phosphane
SMILES[Se]=P(c1ccccc1)(c1ccccc1)c1cccc2c1nc1c3cc4ccccc4nc3c3ccccc3n21
InChIInChI=1S/C34H22N3PSe/c39-38(24-13-3-1-4-14-24,25-15-5-2-6-16-25)31-21-11-20-30-33(31)36-34-27-22-23-12-7-9-18-28(23)35-32(27)26-17-8-10-19-29(26)37(30)34/h1-22H
InChIKeyPPZUUZFUNNYRFT-UHFFFAOYSA-N
XLogP6.72
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.51
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze diphenyl-selanylidene-(3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4(9),5,7,11,13,15,17,19,21,23-dodecaen-5-yl)-λ5-phosphane with MolForge

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Related Compounds

4-diphenylphosphoryl-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3(8),4,6,9,11,13,15,18,20,22,24-dodecaene;5-diphenylphosphoryl-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3(8),4,6,9,11,13,15,18,20,22,24-dodecaene;diphenyl-selanylidene-(3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4(9),5,7,11,13,15,17,19,21,23-dodecaen-7-yl)-λ5-phosphane
CID 162093738
14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-3-yl-phenyl-pyridin-3-yl-selanylidene-λ5-phosphane
CID 154586357
15-[phenanthren-2-yl(phenyl)phosphoryl]-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene
CID 134336697
14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-19-yl-naphthalen-2-yl-phenyl-selanylidene-λ5-phosphane;14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-19-yl-naphthalen-2-yl-pyridin-3-yl-selanylidene-λ5-phosphane;14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-19-yl-naphthalen-2-yl-pyridin-3-yl-sulfanylidene-λ5-phosphane;14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-19-yl-pyridin-4-yl-quinolin-7-yl-sulfanylidene-λ5-phosphane
CID 159740827
19-[phenanthren-2-yl(phenyl)phosphoryl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene
CID 134336398
[18-[naphthalen-2-yl(quinazolin-2-yl)phosphoryl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaen-6-yl]-diphenyl-selanylidene-λ5-phosphane
CID 154586452
phenanthren-2-yl-phenyl-selanylidene-(4,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaen-6-yl)-λ5-phosphane
CID 154586435
13-phenanthren-9-yl-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene
CID 89392148
13-(10-naphthalen-1-ylanthracen-9-yl)-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene
CID 89392139
14-(4-carbazol-9-ylphenyl)-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene
CID 71230261
3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11,13,15,18,20(25),21,23-dodecaen-21-yl-diphenyl-sulfanylidene-λ5-phosphane
CID 134336715
14-(3-fluoranthen-3-ylphenyl)-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene
CID 71230255

Frequently Asked Questions

What is the IUPAC name of diphenyl-selanylidene-(3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4(9),5,7,11,13,15,17,19,21,23-dodecaen-5-yl)-λ5-phosphane?
The IUPAC name of diphenyl-selanylidene-(3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4(9),5,7,11,13,15,17,19,21,23-dodecaen-5-yl)-λ5-phosphane (CID 154586299) is diphenyl-selanylidene-(3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4(9),5,7,11,13,15,17,19,21,23-dodecaen-5-yl)-λ5-phosphane.
What is the SMILES notation for diphenyl-selanylidene-(3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4(9),5,7,11,13,15,17,19,21,23-dodecaen-5-yl)-λ5-phosphane?
The canonical SMILES for diphenyl-selanylidene-(3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4(9),5,7,11,13,15,17,19,21,23-dodecaen-5-yl)-λ5-phosphane is [Se]=P(c1ccccc1)(c1ccccc1)c1cccc2c1nc1c3cc4ccccc4nc3c3ccccc3n21.
What is the InChIKey of diphenyl-selanylidene-(3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4(9),5,7,11,13,15,17,19,21,23-dodecaen-5-yl)-λ5-phosphane?
The InChIKey is PPZUUZFUNNYRFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22N3PSe/c39-38(24-13-3-1-4-14-24,25-15-5-2-6-16-25)31-21-11-20-30-33(31)36-34-27-22-23-12-7-9-18-28(23)35-32(27)26-17-8-10-19-29(26)37(30)34/h1-22H.
What are the key properties of diphenyl-selanylidene-(3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4(9),5,7,11,13,15,17,19,21,23-dodecaen-5-yl)-λ5-phosphane?
diphenyl-selanylidene-(3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4(9),5,7,11,13,15,17,19,21,23-dodecaen-5-yl)-λ5-phosphane has a molecular weight of 582.51 g/mol, XLogP of 6.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl-selanylidene-(3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4(9),5,7,11,13,15,17,19,21,23-dodecaen-5-yl)-λ5-phosphane is sourced from PubChem (CID 154586299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).