[13-(2-benzo[b]phosphindol-5-ylphenoxy)-16-trimethylsilyl-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]-trimethylsilane

C44H40O3P2Si2 — CID 102261517

IUPAC[13-(2-benzo[b]phosphindol-5-ylphenoxy)-16-trimethylsilyl-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]-trimethylsilane
SMILESC[Si](C)(C)c1cc2ccccc2c2c1op(Oc1ccccc1-p1c3ccccc3c3ccccc31)oc1c([Si](C)(C)C)cc3ccccc3c12
InChIInChI=1S/C44H40O3P2Si2/c1-50(2,3)39-27-29-17-7-9-19-31(29)41-42-32-20-10-8-18-30(32)28-40(51(4,5)6)44(42)47-49(46-43(39)41)45-35-23-13-16-26-38(35)48-36-24-14-11-21-33(36)34-22-12-15-25-37(34)48/h7-28H,1-6H3
InChIKeyNVMKYYZBLYOMDC-UHFFFAOYSA-N
MW734.92 g/mol
LogP13.81
Rot. Bonds5

About [13-(2-benzo[b]phosphindol-5-ylphenoxy)-16-trimethylsilyl-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]-trimethylsilane

[13-(2-benzo[b]phosphindol-5-ylphenoxy)-16-trimethylsilyl-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]-trimethylsilane (PubChem CID 102261517) has the molecular formula C44H40O3P2Si2 and a molecular weight of 734.92 g/mol. Its IUPAC name is [13-(2-benzo[b]phosphindol-5-ylphenoxy)-16-trimethylsilyl-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]-trimethylsilane.

Molecular Properties

Compound Name[13-(2-benzo[b]phosphindol-5-ylphenoxy)-16-trimethylsilyl-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]-trimethylsilane
PubChem CID102261517
Molecular FormulaC44H40O3P2Si2
Molecular Weight734.92 g/mol
Exact Mass734.20
IUPAC Name[13-(2-benzo[b]phosphindol-5-ylphenoxy)-16-trimethylsilyl-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]-trimethylsilane
SMILESC[Si](C)(C)c1cc2ccccc2c2c1op(Oc1ccccc1-p1c3ccccc3c3ccccc31)oc1c([Si](C)(C)C)cc3ccccc3c12
InChIInChI=1S/C44H40O3P2Si2/c1-50(2,3)39-27-29-17-7-9-19-31(29)41-42-32-20-10-8-18-30(32)28-40(51(4,5)6)44(42)47-49(46-43(39)41)45-35-23-13-16-26-38(35)48-36-24-14-11-21-33(36)34-22-12-15-25-37(34)48/h7-28H,1-6H3
InChIKeyNVMKYYZBLYOMDC-UHFFFAOYSA-N
XLogP13.81
TPSA35.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.92
LogP ≤ 513.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[13-[1-[2-[[10,16-bis(trimethylsilyl)-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl]oxy]naphthalen-1-yl]naphthalen-2-yl]oxy-16-trimethylsilyl-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]-trimethylsilane
CID 102085820
[13-[[1-[2-[[10,16-bis(trimethylsilyl)-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl]oxy]-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-16-trimethylsilyl-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]-trimethylsilane
CID 102085821
10,13,16-trimethyl-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
CID 23592736
10,14-dimethyl-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 169260861
trimethyl-(3-trimethylsilylnaphthalen-2-yl)silane
CID 15373336
13-methyl-10,16-diphenyl-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
CID 59245357
6-naphthalen-1-yloxybenzo[d][1,3,2]benzodioxaphosphepine
CID 14637273
zinc 5-[3-[(10,16-dimethyl-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)oxy]phenyl]-10,15,20-triphenylporphyrin-22,24-diide
CID 25185713
trimethyl-(1-phenylphosphindol-2-yl)silane
CID 10062323
6-anthracen-9-yloxy-4-methoxy-2,8,10-trimethylbenzo[d][1,3,2]benzodioxaphosphepine
CID 121375060
13-cyclopenta-2,4-dien-1-yl-10,16-dimethyl-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
CID 22981763
[3-methoxy-4-(2-methoxynaphthalen-1-yl)naphthalen-2-yl]-trimethylsilane
CID 175847366

Frequently Asked Questions

What is the IUPAC name of [13-(2-benzo[b]phosphindol-5-ylphenoxy)-16-trimethylsilyl-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]-trimethylsilane?
The IUPAC name of [13-(2-benzo[b]phosphindol-5-ylphenoxy)-16-trimethylsilyl-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]-trimethylsilane (CID 102261517) is [13-(2-benzo[b]phosphindol-5-ylphenoxy)-16-trimethylsilyl-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]-trimethylsilane.
What is the SMILES notation for [13-(2-benzo[b]phosphindol-5-ylphenoxy)-16-trimethylsilyl-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]-trimethylsilane?
The canonical SMILES for [13-(2-benzo[b]phosphindol-5-ylphenoxy)-16-trimethylsilyl-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]-trimethylsilane is C[Si](C)(C)c1cc2ccccc2c2c1op(Oc1ccccc1-p1c3ccccc3c3ccccc31)oc1c([Si](C)(C)C)cc3ccccc3c12.
What is the InChIKey of [13-(2-benzo[b]phosphindol-5-ylphenoxy)-16-trimethylsilyl-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]-trimethylsilane?
The InChIKey is NVMKYYZBLYOMDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H40O3P2Si2/c1-50(2,3)39-27-29-17-7-9-19-31(29)41-42-32-20-10-8-18-30(32)28-40(51(4,5)6)44(42)47-49(46-43(39)41)45-35-23-13-16-26-38(35)48-36-24-14-11-21-33(36)34-22-12-15-25-37(34)48/h7-28H,1-6H3.
What are the key properties of [13-(2-benzo[b]phosphindol-5-ylphenoxy)-16-trimethylsilyl-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]-trimethylsilane?
[13-(2-benzo[b]phosphindol-5-ylphenoxy)-16-trimethylsilyl-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]-trimethylsilane has a molecular weight of 734.92 g/mol, XLogP of 13.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [13-(2-benzo[b]phosphindol-5-ylphenoxy)-16-trimethylsilyl-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]-trimethylsilane is sourced from PubChem (CID 102261517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).