CID 140835281

C70H58BNOSi — CID 140835281

IUPAC—
SMILESCC(C)c1cc(C(C)C)c(B2c3ccccc3Oc3cc(-c4ccc(N5c6ccccc6C6(c7ccccc75)c5ccccc5[Si]5(c7ccccc7-c7ccccc75)c5ccccc56)cc4)ccc32)c(C(C)C)c1
InChIInChI=1S/C70H58BNOSi/c1-44(2)49-41-53(45(3)4)69(54(42-49)46(5)6)71-59-27-13-16-30-63(59)73-64-43-48(37-40-60(64)71)47-35-38-50(39-36-47)72-61-28-14-9-23-55(61)70(56-24-10-15-29-62(56)72)57-25-11-19-33-67(57)74(68-34-20-12-26-58(68)70)65-31-17-7-21-51(65)52-22-8-18-32-66(52)74/h7-46H,1-6H3
InChIKeyTYHCNXLIJDKGRO-UHFFFAOYSA-N
MW968.14 g/mol
LogP13.18
Rot. Bonds6

About CID 140835281

CID 140835281 (PubChem CID 140835281) has the molecular formula C70H58BNOSi and a molecular weight of 968.14 g/mol.

Molecular Properties

Compound NameCID 140835281
PubChem CID140835281
Molecular FormulaC70H58BNOSi
Molecular Weight968.14 g/mol
Exact Mass967.44
IUPAC Name—
SMILESCC(C)c1cc(C(C)C)c(B2c3ccccc3Oc3cc(-c4ccc(N5c6ccccc6C6(c7ccccc75)c5ccccc5[Si]5(c7ccccc7-c7ccccc75)c5ccccc56)cc4)ccc32)c(C(C)C)c1
InChIInChI=1S/C70H58BNOSi/c1-44(2)49-41-53(45(3)4)69(54(42-49)46(5)6)71-59-27-13-16-30-63(59)73-64-43-48(37-40-60(64)71)47-35-38-50(39-36-47)72-61-28-14-9-23-55(61)70(56-24-10-15-29-62(56)72)57-25-11-19-33-67(57)74(68-34-20-12-26-58(68)70)65-31-17-7-21-51(65)52-22-8-18-32-66(52)74/h7-46H,1-6H3
InChIKeyTYHCNXLIJDKGRO-UHFFFAOYSA-N
XLogP13.18
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500968.14
LogP ≤ 513.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

10-[5,10-bis[2,4,6-tri(propan-2-yl)phenyl]boranthren-2-yl]spiro[acridine-9,9'-xanthene]
CID 140835374
10-[5,10-bis[2,4,6-tri(propan-2-yl)phenyl]boranthren-2-yl]-5',5'-dimethylspiro[acridine-9,10'-benzo[b][1]benzosiline]
CID 140835309
2,8-dimethyl-5-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-3-yl]spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole]
CID 140835443
2',7'-dimethyl-10-phenyl-10'-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-2-yl]-9,9'-spirobi[acridine]
CID 153437555
10'-pyridin-3-yl-10-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-2-yl]-9,9'-spirobi[acridine]
CID 153437570
10-[8-(9',9'-dimethylspiro[acridine-9,10'-anthracene]-10-yl)-5,10-bis[2,4,6-tri(propan-2-yl)phenyl]boranthren-2-yl]-9',9'-dimethylspiro[acridine-9,10'-anthracene]
CID 140835467
5-phenyl-10-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-2-yl]phenazine
CID 140728552
10-[5,10-bis[2,4,6-tri(propan-2-yl)phenyl]boranthren-2-yl]-9,9-diphenylacridine
CID 140835399
5-[2-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-8-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline;2,8-dimethyl-5-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-2-yl]spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole];5-[2-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-8-yl]-10,10-diphenylbenzo[b][1,4]benzazasiline;5-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-2-yl]spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole]
CID 160674050
9,9-bis(2,4,6-trimethylphenyl)-10-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-3-yl]acridine;2,7-dimethyl-9,9-diphenyl-10-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-3-yl]acridine;10-[3-(9,9-diphenylacridin-10-yl)-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-7-yl]-9,9-diphenylacridine;9,9-diphenyl-10-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-3-yl]acridine
CID 158446999
10-[3-[5,10-bis[2,4,6-tri(propan-2-yl)phenyl]boranthren-2-yl]phenyl]spiro[acridine-9,9'-thioxanthene]
CID 140835417
2,8-dimethyl-10,10-diphenyl-5-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-3-yl]benzo[b][1,4]benzazasiline
CID 140835322

Frequently Asked Questions

What is the IUPAC name of CID 140835281?
The IUPAC name of CID 140835281 (CID 140835281) is not available.
What is the SMILES notation for CID 140835281?
The canonical SMILES for CID 140835281 is CC(C)c1cc(C(C)C)c(B2c3ccccc3Oc3cc(-c4ccc(N5c6ccccc6C6(c7ccccc75)c5ccccc5[Si]5(c7ccccc7-c7ccccc75)c5ccccc56)cc4)ccc32)c(C(C)C)c1.
What is the InChIKey of CID 140835281?
The InChIKey is TYHCNXLIJDKGRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H58BNOSi/c1-44(2)49-41-53(45(3)4)69(54(42-49)46(5)6)71-59-27-13-16-30-63(59)73-64-43-48(37-40-60(64)71)47-35-38-50(39-36-47)72-61-28-14-9-23-55(61)70(56-24-10-15-29-62(56)72)57-25-11-19-33-67(57)74(68-34-20-12-26-58(68)70)65-31-17-7-21-51(65)52-22-8-18-32-66(52)74/h7-46H,1-6H3.
What are the key properties of CID 140835281?
CID 140835281 has a molecular weight of 968.14 g/mol, XLogP of 13.18, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140835281 is sourced from PubChem (CID 140835281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).