5-(2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3,5,7,9,11,13,15,18,20(25),21,23-dodecaen-22-yl)benzo[b]phosphindole 5-oxide

C35H21N2OP — CID 134336834

IUPAC5-(2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3,5,7,9,11,13,15,18,20(25),21,23-dodecaen-22-yl)benzo[b]phosphindole 5-oxide
SMILESO=P1(c2ccc3c(ccc4c5ccccc5c5nc6ccccc6n5c34)c2)c2ccccc2-c2ccccc21
InChIInChI=1S/C35H21N2OP/c38-39(32-15-7-3-10-26(32)27-11-4-8-16-33(27)39)23-18-20-24-22(21-23)17-19-28-25-9-1-2-12-29(25)35-36-30-13-5-6-14-31(30)37(35)34(24)28/h1-21H
InChIKeyQSRKBDSOCBNGBX-UHFFFAOYSA-N
MW516.54 g/mol
LogP7.57
Rot. Bonds1

About 5-(2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3,5,7,9,11,13,15,18,20(25),21,23-dodecaen-22-yl)benzo[b]phosphindole 5-oxide

5-(2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3,5,7,9,11,13,15,18,20(25),21,23-dodecaen-22-yl)benzo[b]phosphindole 5-oxide (PubChem CID 134336834) has the molecular formula C35H21N2OP and a molecular weight of 516.54 g/mol. Its IUPAC name is 5-(2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3,5,7,9,11,13,15,18,20(25),21,23-dodecaen-22-yl)benzo[b]phosphindole 5-oxide.

Molecular Properties

Compound Name5-(2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3,5,7,9,11,13,15,18,20(25),21,23-dodecaen-22-yl)benzo[b]phosphindole 5-oxide
PubChem CID134336834
Molecular FormulaC35H21N2OP
Molecular Weight516.54 g/mol
Exact Mass516.14
IUPAC Name5-(2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3,5,7,9,11,13,15,18,20(25),21,23-dodecaen-22-yl)benzo[b]phosphindole 5-oxide
SMILESO=P1(c2ccc3c(ccc4c5ccccc5c5nc6ccccc6n5c34)c2)c2ccccc2-c2ccccc21
InChIInChI=1S/C35H21N2OP/c38-39(32-15-7-3-10-26(32)27-11-4-8-16-33(27)39)23-18-20-24-22(21-23)17-19-28-25-9-1-2-12-29(25)35-36-30-13-5-6-14-31(30)37(35)34(24)28/h1-21H
InChIKeyQSRKBDSOCBNGBX-UHFFFAOYSA-N
XLogP7.57
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.54
LogP ≤ 57.57
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 5-(2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3,5,7,9,11,13,15,18,20(25),21,23-dodecaen-22-yl)benzo[b]phosphindole 5-oxide with MolForge

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Related Compounds

5-(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-18-yl)benzo[b]phosphindole 5-oxide
CID 134337002
9-triphenylen-2-yl-1,9,18-triazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3,5,7,11,13,15,17,19,21,23-undecaene
CID 142565570
27-phenanthren-2-yl-2,9,27-triazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.021,26]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),21,23,25-tridecaene
CID 90432014
11-phenanthren-9-yl-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-decaene
CID 58037741
15-diphenylphosphoryl-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3,5,7,9,11(16),12,14,18,20,22,24-dodecaene
CID 134336576
11-bromo-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-decaene
CID 90432258
2,9,27-triazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.021,26]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),21,23,25-tridecaene
CID 90432306
10-[4-(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-10-yl)naphthalen-1-yl]-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-decaene
CID 58281870
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
18-oxa-2,9-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),3,5,7,9,11,13,15,19(28),20,22,24,26-tridecaene
CID 176752880
10-naphthalen-1-yl-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-decaene
CID 58038272
[6-(2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3,5,7,9,11,13,15,18,20(25),21,23-dodecaen-22-yl)-3-pyridinyl]-phenanthren-9-yl-phenyl-selanylidene-λ5-phosphane
CID 140863509

Frequently Asked Questions

What is the IUPAC name of 5-(2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3,5,7,9,11,13,15,18,20(25),21,23-dodecaen-22-yl)benzo[b]phosphindole 5-oxide?
The IUPAC name of 5-(2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3,5,7,9,11,13,15,18,20(25),21,23-dodecaen-22-yl)benzo[b]phosphindole 5-oxide (CID 134336834) is 5-(2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3,5,7,9,11,13,15,18,20(25),21,23-dodecaen-22-yl)benzo[b]phosphindole 5-oxide.
What is the SMILES notation for 5-(2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3,5,7,9,11,13,15,18,20(25),21,23-dodecaen-22-yl)benzo[b]phosphindole 5-oxide?
The canonical SMILES for 5-(2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3,5,7,9,11,13,15,18,20(25),21,23-dodecaen-22-yl)benzo[b]phosphindole 5-oxide is O=P1(c2ccc3c(ccc4c5ccccc5c5nc6ccccc6n5c34)c2)c2ccccc2-c2ccccc21.
What is the InChIKey of 5-(2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3,5,7,9,11,13,15,18,20(25),21,23-dodecaen-22-yl)benzo[b]phosphindole 5-oxide?
The InChIKey is QSRKBDSOCBNGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H21N2OP/c38-39(32-15-7-3-10-26(32)27-11-4-8-16-33(27)39)23-18-20-24-22(21-23)17-19-28-25-9-1-2-12-29(25)35-36-30-13-5-6-14-31(30)37(35)34(24)28/h1-21H.
What are the key properties of 5-(2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3,5,7,9,11,13,15,18,20(25),21,23-dodecaen-22-yl)benzo[b]phosphindole 5-oxide?
5-(2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3,5,7,9,11,13,15,18,20(25),21,23-dodecaen-22-yl)benzo[b]phosphindole 5-oxide has a molecular weight of 516.54 g/mol, XLogP of 7.57, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3,5,7,9,11,13,15,18,20(25),21,23-dodecaen-22-yl)benzo[b]phosphindole 5-oxide is sourced from PubChem (CID 134336834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).