spiro[6,27-dioxa-2-silaheptacyclo[16.11.0.03,15.05,13.07,12.020,28.021,26]nonacosa-1(29),3,5(13),7,9,11,14,16,18,20(28),21,23,25-tridecaene-2,5'-benzo[b][1]benzosilole]

C38H22O2Si — CID 155647198

IUPACspiro[6,27-dioxa-2-silaheptacyclo[16.11.0.03,15.05,13.07,12.020,28.021,26]nonacosa-1(29),3,5(13),7,9,11,14,16,18,20(28),21,23,25-tridecaene-2,5'-benzo[b][1]benzosilole]
SMILESC1=Cc2cc3c(cc2[Si]2(c4cc5oc6ccccc6c5cc41)c1ccccc1-c1ccccc12)oc1ccccc13
InChIInChI=1S/C38H22O2Si/c1-5-13-31-25(9-1)29-19-23-17-18-24-20-30-26-10-2-6-14-32(26)40-34(30)22-38(24)41(37(23)21-33(29)39-31)35-15-7-3-11-27(35)28-12-4-8-16-36(28)41/h1-22H
InChIKeyHBZDQABKBFRUEW-UHFFFAOYSA-N
MW538.68 g/mol
LogP7.33
Rot. Bonds

About spiro[6,27-dioxa-2-silaheptacyclo[16.11.0.03,15.05,13.07,12.020,28.021,26]nonacosa-1(29),3,5(13),7,9,11,14,16,18,20(28),21,23,25-tridecaene-2,5'-benzo[b][1]benzosilole]

spiro[6,27-dioxa-2-silaheptacyclo[16.11.0.03,15.05,13.07,12.020,28.021,26]nonacosa-1(29),3,5(13),7,9,11,14,16,18,20(28),21,23,25-tridecaene-2,5'-benzo[b][1]benzosilole] (PubChem CID 155647198) has the molecular formula C38H22O2Si and a molecular weight of 538.68 g/mol. Its IUPAC name is spiro[6,27-dioxa-2-silaheptacyclo[16.11.0.03,15.05,13.07,12.020,28.021,26]nonacosa-1(29),3,5(13),7,9,11,14,16,18,20(28),21,23,25-tridecaene-2,5'-benzo[b][1]benzosilole].

Molecular Properties

Compound Namespiro[6,27-dioxa-2-silaheptacyclo[16.11.0.03,15.05,13.07,12.020,28.021,26]nonacosa-1(29),3,5(13),7,9,11,14,16,18,20(28),21,23,25-tridecaene-2,5'-benzo[b][1]benzosilole]
PubChem CID155647198
Molecular FormulaC38H22O2Si
Molecular Weight538.68 g/mol
Exact Mass538.14
IUPAC Namespiro[6,27-dioxa-2-silaheptacyclo[16.11.0.03,15.05,13.07,12.020,28.021,26]nonacosa-1(29),3,5(13),7,9,11,14,16,18,20(28),21,23,25-tridecaene-2,5'-benzo[b][1]benzosilole]
SMILESC1=Cc2cc3c(cc2[Si]2(c4cc5oc6ccccc6c5cc41)c1ccccc1-c1ccccc12)oc1ccccc13
InChIInChI=1S/C38H22O2Si/c1-5-13-31-25(9-1)29-19-23-17-18-24-20-30-26-10-2-6-14-32(26)40-34(30)22-38(24)41(37(23)21-33(29)39-31)35-15-7-3-11-27(35)28-12-4-8-16-36(28)41/h1-22H
InChIKeyHBZDQABKBFRUEW-UHFFFAOYSA-N
XLogP7.33
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.68
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze spiro[6,27-dioxa-2-silaheptacyclo[16.11.0.03,15.05,13.07,12.020,28.021,26]nonacosa-1(29),3,5(13),7,9,11,14,16,18,20(28),21,23,25-tridecaene-2,5'-benzo[b][1]benzosilole] with MolForge

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Related Compounds

10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene;ethane
CID 154692122
17-methyl-14,14-diphenyl-10-oxa-14-silapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15(20),16,18-nonaene
CID 149181119
2,3-diphenyldibenzofuran
CID 12699263
dibenzofuran;hydrofluoride
CID 158307405
dibenzofuran;hydrate
CID 70610865
2',7'-dimethyl-21-(5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)spiro[10-oxa-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-14,9'-fluorene]
CID 177278267
12,22-dioxahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene
CID 118151066
4-(3-dibenzofuran-2-yl-5-phenylphenyl)-6-[4-(5,5-diphenylbenzo[b][1]benzosilol-3-yl)phenyl]-2-phenylpyrimidine
CID 171584528
dibenzofuran;molecular hydrogen
CID 173065186
dibenzofuran;dihydrate;dihydrochloride
CID 21327105
21-(3',7'-dimethyl-5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)spiro[10-oxa-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-14,9'-thioxanthene]
CID 177278421
3-phenyl-2-[10-(2-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 155334783

Frequently Asked Questions

What is the IUPAC name of spiro[6,27-dioxa-2-silaheptacyclo[16.11.0.03,15.05,13.07,12.020,28.021,26]nonacosa-1(29),3,5(13),7,9,11,14,16,18,20(28),21,23,25-tridecaene-2,5'-benzo[b][1]benzosilole]?
The IUPAC name of spiro[6,27-dioxa-2-silaheptacyclo[16.11.0.03,15.05,13.07,12.020,28.021,26]nonacosa-1(29),3,5(13),7,9,11,14,16,18,20(28),21,23,25-tridecaene-2,5'-benzo[b][1]benzosilole] (CID 155647198) is spiro[6,27-dioxa-2-silaheptacyclo[16.11.0.03,15.05,13.07,12.020,28.021,26]nonacosa-1(29),3,5(13),7,9,11,14,16,18,20(28),21,23,25-tridecaene-2,5'-benzo[b][1]benzosilole].
What is the SMILES notation for spiro[6,27-dioxa-2-silaheptacyclo[16.11.0.03,15.05,13.07,12.020,28.021,26]nonacosa-1(29),3,5(13),7,9,11,14,16,18,20(28),21,23,25-tridecaene-2,5'-benzo[b][1]benzosilole]?
The canonical SMILES for spiro[6,27-dioxa-2-silaheptacyclo[16.11.0.03,15.05,13.07,12.020,28.021,26]nonacosa-1(29),3,5(13),7,9,11,14,16,18,20(28),21,23,25-tridecaene-2,5'-benzo[b][1]benzosilole] is C1=Cc2cc3c(cc2[Si]2(c4cc5oc6ccccc6c5cc41)c1ccccc1-c1ccccc12)oc1ccccc13.
What is the InChIKey of spiro[6,27-dioxa-2-silaheptacyclo[16.11.0.03,15.05,13.07,12.020,28.021,26]nonacosa-1(29),3,5(13),7,9,11,14,16,18,20(28),21,23,25-tridecaene-2,5'-benzo[b][1]benzosilole]?
The InChIKey is HBZDQABKBFRUEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22O2Si/c1-5-13-31-25(9-1)29-19-23-17-18-24-20-30-26-10-2-6-14-32(26)40-34(30)22-38(24)41(37(23)21-33(29)39-31)35-15-7-3-11-27(35)28-12-4-8-16-36(28)41/h1-22H.
What are the key properties of spiro[6,27-dioxa-2-silaheptacyclo[16.11.0.03,15.05,13.07,12.020,28.021,26]nonacosa-1(29),3,5(13),7,9,11,14,16,18,20(28),21,23,25-tridecaene-2,5'-benzo[b][1]benzosilole]?
spiro[6,27-dioxa-2-silaheptacyclo[16.11.0.03,15.05,13.07,12.020,28.021,26]nonacosa-1(29),3,5(13),7,9,11,14,16,18,20(28),21,23,25-tridecaene-2,5'-benzo[b][1]benzosilole] has a molecular weight of 538.68 g/mol, XLogP of 7.33, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[6,27-dioxa-2-silaheptacyclo[16.11.0.03,15.05,13.07,12.020,28.021,26]nonacosa-1(29),3,5(13),7,9,11,14,16,18,20(28),21,23,25-tridecaene-2,5'-benzo[b][1]benzosilole] is sourced from PubChem (CID 155647198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).