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

C35H23N2PS — CID 134336715

IUPAC3,10-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
SMILESS=P(c1ccccc1)(c1ccccc1)c1cccc2c1ccc1c3ccccc3n3c4ccccc4nc3c21
InChIInChI=1S/C35H23N2PS/c39-38(24-12-3-1-4-13-24,25-14-5-2-6-15-25)33-21-11-17-28-27(33)22-23-29-26-16-7-9-19-31(26)37-32-20-10-8-18-30(32)36-35(37)34(28)29/h1-23H
InChIKeyRNDZZVYURDTVPR-UHFFFAOYSA-N
MW534.62 g/mol
LogP7.70
Rot. Bonds3

About 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

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 (PubChem CID 134336715) has the molecular formula C35H23N2PS and a molecular weight of 534.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,10-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
PubChem CID134336715
Molecular FormulaC35H23N2PS
Molecular Weight534.62 g/mol
Exact Mass534.13
IUPAC Name3,10-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
SMILESS=P(c1ccccc1)(c1ccccc1)c1cccc2c1ccc1c3ccccc3n3c4ccccc4nc3c21
InChIInChI=1S/C35H23N2PS/c39-38(24-12-3-1-4-13-24,25-14-5-2-6-15-25)33-21-11-17-28-27(33)22-23-29-26-16-7-9-19-31(26)37-32-20-10-8-18-30(32)36-35(37)34(28)29/h1-23H
InChIKeyRNDZZVYURDTVPR-UHFFFAOYSA-N
XLogP7.70
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.62
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11,13,15,18,20(25),21,23-dodecaen-21-yl-diphenyl-sulfanylidene-λ5-phosphane with MolForge

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Related Compounds

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-dodecaen-19-yl-diphenyl-sulfanylidene-λ5-phosphane
CID 134341871
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-sulfanylidene-λ5-phosphane
CID 134336338
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
3-[phenyl(pyridin-3-yl)phosphoryl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
CID 134336334
2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28-tetradecaen-26-yl-diphenyl-sulfanylidene-λ5-phosphane
CID 134341846
[6-(2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28-tetradecaen-26-yl)naphthalen-2-yl]-dinaphthalen-1-yl-sulfanylidene-λ5-phosphane
CID 134459822
[8-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-12-yl)naphthalen-1-yl]-diphenyl-sulfanylidene-λ5-phosphane
CID 163908674
3,10-diazaheptacyclo[15.12.0.02,10.04,9.011,16.018,23.024,29]nonacosa-1(17),2,4,6,8,11,13,15,18,20,22,24,26,28-tetradecaene
CID 139436188
[6-(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)phenanthren-3-yl]-diphenyl-sulfanylidene-λ5-phosphane
CID 163459089
[6-(2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28-tetradecaen-26-yl)naphthalen-2-yl]-diphenyl-sulfanylidene-λ5-phosphane
CID 134453966
6-diphenylphosphoryl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4(9),5,7,11,13,15,18,20,22,24-dodecaene
CID 134336545
4-(8-diphenylphosphorylnaphthalen-1-yl)-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-decaene
CID 134309368

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is S=P(c1ccccc1)(c1ccccc1)c1cccc2c1ccc1c3ccccc3n3c4ccccc4nc3c21.
What is the InChIKey of 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?
The InChIKey is RNDZZVYURDTVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H23N2PS/c39-38(24-12-3-1-4-13-24,25-14-5-2-6-15-25)33-21-11-17-28-27(33)22-23-29-26-16-7-9-19-31(26)37-32-20-10-8-18-30(32)36-35(37)34(28)29/h1-23H.
What are the key properties of 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?
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 has a molecular weight of 534.62 g/mol, XLogP of 7.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134336715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).