3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl-pyridin-3-yl-pyridin-4-ylphosphane

C33H21N4P — CID 134337046

IUPAC3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl-pyridin-3-yl-pyridin-4-ylphosphane
SMILESc1cncc(P(c2ccncc2)c2ccc3c(ccc4c3c3ccccc3n3c5ccccc5nc43)c2)c1
InChIInChI=1S/C33H21N4P/c1-3-9-30-27(7-1)32-26-14-12-24(38(23-15-18-34-19-16-23)25-6-5-17-35-21-25)20-22(26)11-13-28(32)33-36-29-8-2-4-10-31(29)37(30)33/h1-21H
InChIKeyRPYZBRJMHNFXHB-UHFFFAOYSA-N
MW504.53 g/mol
LogP6.50
Rot. Bonds3

About 3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl-pyridin-3-yl-pyridin-4-ylphosphane

3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl-pyridin-3-yl-pyridin-4-ylphosphane (PubChem CID 134337046) has the molecular formula C33H21N4P and a molecular weight of 504.53 g/mol. Its IUPAC name is 3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl-pyridin-3-yl-pyridin-4-ylphosphane.

Molecular Properties

Compound Name3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl-pyridin-3-yl-pyridin-4-ylphosphane
PubChem CID134337046
Molecular FormulaC33H21N4P
Molecular Weight504.53 g/mol
Exact Mass504.15
IUPAC Name3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl-pyridin-3-yl-pyridin-4-ylphosphane
SMILESc1cncc(P(c2ccncc2)c2ccc3c(ccc4c3c3ccccc3n3c5ccccc5nc43)c2)c1
InChIInChI=1S/C33H21N4P/c1-3-9-30-27(7-1)32-26-14-12-24(38(23-15-18-34-19-16-23)25-6-5-17-35-21-25)20-22(26)11-13-28(32)33-36-29-8-2-4-10-31(29)37(30)33/h1-21H
InChIKeyRPYZBRJMHNFXHB-UHFFFAOYSA-N
XLogP6.50
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.53
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl-pyridin-3-yl-pyridin-4-ylphosphane with MolForge

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Related Compounds

naphthalen-2-yl-phenyl-(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)phosphane
CID 134336918
21-[pyridin-3-yl(pyridin-4-yl)phosphoryl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11,13,15,18(23),19,21,24-dodecaene
CID 134336682
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-5-yl-naphthalen-2-yl-phenanthren-2-ylphosphane
CID 134336951
5,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
CID 142519126
3,10,19-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11,13,15,18(23),19,21,24-dodecaene
CID 135264608
13-phenanthren-3-yl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene
CID 122593145
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-17-yl-phenyl-quinolin-3-ylphosphane
CID 134336941
2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.014,19.022,27]nonacosa-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28-tetradecaene
CID 134336257
14-propan-2-yl-21-(2-pyridin-3-ylpropyl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene
CID 134516987
10,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-4-ol
CID 135379666
14-ethyl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene
CID 122533720
3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11,13,15,18,20,22,24-dodecaene;3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11,13,15,18,20,22,24-dodecaene;14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;tris(2,2-dimethylpropane)
CID 157126087

Frequently Asked Questions

What is the IUPAC name of 3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl-pyridin-3-yl-pyridin-4-ylphosphane?
The IUPAC name of 3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl-pyridin-3-yl-pyridin-4-ylphosphane (CID 134337046) is 3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl-pyridin-3-yl-pyridin-4-ylphosphane.
What is the SMILES notation for 3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl-pyridin-3-yl-pyridin-4-ylphosphane?
The canonical SMILES for 3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl-pyridin-3-yl-pyridin-4-ylphosphane is c1cncc(P(c2ccncc2)c2ccc3c(ccc4c3c3ccccc3n3c5ccccc5nc43)c2)c1.
What is the InChIKey of 3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl-pyridin-3-yl-pyridin-4-ylphosphane?
The InChIKey is RPYZBRJMHNFXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H21N4P/c1-3-9-30-27(7-1)32-26-14-12-24(38(23-15-18-34-19-16-23)25-6-5-17-35-21-25)20-22(26)11-13-28(32)33-36-29-8-2-4-10-31(29)37(30)33/h1-21H.
What are the key properties of 3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl-pyridin-3-yl-pyridin-4-ylphosphane?
3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl-pyridin-3-yl-pyridin-4-ylphosphane has a molecular weight of 504.53 g/mol, XLogP of 6.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl-pyridin-3-yl-pyridin-4-ylphosphane is sourced from PubChem (CID 134337046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).