2,4-ditert-butyl-6-[9-(4-phenyl-2-pyridinyl)-3-(2-propan-2-yl-4-spiro[5.5]undecan-3-ylphenyl)-[1]benzofuro[3,2-e]benzimidazol-2-yl]phenol

C58H63N3O2 — CID 164746255

IUPAC2,4-ditert-butyl-6-[9-(4-phenyl-2-pyridinyl)-3-(2-propan-2-yl-4-spiro[5.5]undecan-3-ylphenyl)-[1]benzofuro[3,2-e]benzimidazol-2-yl]phenol
SMILESCC(C)c1cc(C2CCC3(CCCCC3)CC2)ccc1-n1c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)nc2c3c(ccc21)oc1ccc(-c2cc(-c4ccccc4)ccn2)cc13
InChIInChI=1S/C58H63N3O2/c1-36(2)43-31-39(38-23-28-58(29-24-38)26-13-10-14-27-58)17-19-48(43)61-49-20-22-51-52(53(49)60-55(61)45-34-42(56(3,4)5)35-46(54(45)62)57(6,7)8)44-32-41(18-21-50(44)63-51)47-33-40(25-30-59-47)37-15-11-9-12-16-37/h9,11-12,15-22,25,30-36,38,62H,10,13-14,23-24,26-29H2,1-8H3
InChIKeyQVORUSIFICIGBF-UHFFFAOYSA-N
MW834.16 g/mol
LogP16.35
Rot. Bonds6

About 2,4-ditert-butyl-6-[9-(4-phenyl-2-pyridinyl)-3-(2-propan-2-yl-4-spiro[5.5]undecan-3-ylphenyl)-[1]benzofuro[3,2-e]benzimidazol-2-yl]phenol

2,4-ditert-butyl-6-[9-(4-phenyl-2-pyridinyl)-3-(2-propan-2-yl-4-spiro[5.5]undecan-3-ylphenyl)-[1]benzofuro[3,2-e]benzimidazol-2-yl]phenol (PubChem CID 164746255) has the molecular formula C58H63N3O2 and a molecular weight of 834.16 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[9-(4-phenyl-2-pyridinyl)-3-(2-propan-2-yl-4-spiro[5.5]undecan-3-ylphenyl)-[1]benzofuro[3,2-e]benzimidazol-2-yl]phenol.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[9-(4-phenyl-2-pyridinyl)-3-(2-propan-2-yl-4-spiro[5.5]undecan-3-ylphenyl)-[1]benzofuro[3,2-e]benzimidazol-2-yl]phenol
PubChem CID164746255
Molecular FormulaC58H63N3O2
Molecular Weight834.16 g/mol
Exact Mass833.49
IUPAC Name2,4-ditert-butyl-6-[9-(4-phenyl-2-pyridinyl)-3-(2-propan-2-yl-4-spiro[5.5]undecan-3-ylphenyl)-[1]benzofuro[3,2-e]benzimidazol-2-yl]phenol
SMILESCC(C)c1cc(C2CCC3(CCCCC3)CC2)ccc1-n1c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)nc2c3c(ccc21)oc1ccc(-c2cc(-c4ccccc4)ccn2)cc13
InChIInChI=1S/C58H63N3O2/c1-36(2)43-31-39(38-23-28-58(29-24-38)26-13-10-14-27-58)17-19-48(43)61-49-20-22-51-52(53(49)60-55(61)45-34-42(56(3,4)5)35-46(54(45)62)57(6,7)8)44-32-41(18-21-50(44)63-51)47-33-40(25-30-59-47)37-15-11-9-12-16-37/h9,11-12,15-22,25,30-36,38,62H,10,13-14,23-24,26-29H2,1-8H3
InChIKeyQVORUSIFICIGBF-UHFFFAOYSA-N
XLogP16.35
TPSA64.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.16
LogP ≤ 516.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2,4-ditert-butyl-6-[9-(4-phenyl-2-pyridinyl)-3-(2-propan-2-yl-4-spiro[5.5]undecan-3-ylphenyl)-[1]benzofuro[3,2-e]benzimidazol-2-yl]phenol with MolForge

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Related Compounds

2,4-ditert-butyl-6-[6-methyl-3-(2-propan-2-yl-4-spiro[5.5]undecan-3-ylphenyl)-10-[4-(4-spiro[5.5]undecan-3-ylphenyl)-2-pyridinyl]-11H-imidazo[4,5-k]phenanthridin-11-id-2-yl]phenol;platinum
CID 164746126
2,4-ditert-butyl-6-[3-(4-phenyl-2-propan-2-ylphenyl)-10-(4-phenyl-2-pyridinyl)naphtho[1,2-e]benzimidazol-2-yl]phenol
CID 164746231
2,4-ditert-butyl-6-[3-(4-phenyl-2-propan-2-ylphenyl)-9-(4-phenyl-2-pyridinyl)-10H-[1]benzofuro[3,2-e]benzimidazol-10-id-2-yl]phenol;platinum
CID 164746112
2,4-ditert-butyl-6-[6-(4-tert-butyl-2-phenylphenyl)-11,11-dimethyl-17-(4-phenyl-2-pyridinyl)-13-oxa-4,6-diazapentacyclo[10.7.0.02,10.03,7.014,19]nonadeca-1(12),2(10),3(7),4,8,14(19),15,17-octaen-5-yl]phenol
CID 164796533
2,4-ditert-butyl-6-[17-(4-tert-butyl-2-phenylphenyl)-10-(4-phenyl-2-pyridinyl)-6,15,17-triazapentacyclo[11.7.0.02,6.07,12.014,18]icosa-1(13),2,4,7(12),8,10,14(18),15,19-nonaen-16-yl]phenol
CID 164746148
2,4-ditert-butyl-6-[1-[2,6-di(propan-2-yl)phenyl]-4-[3-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol
CID 140831966
2,4-ditert-butyl-6-[17-(4-tert-butyl-2-phenylphenyl)-10-(4-phenyl-2-pyridinyl)-2,15,17-triazapentacyclo[11.7.0.02,6.07,12.014,18]icosa-1(13),3,5,7(12),8,10,14(18),15,19-nonaen-16-yl]phenol
CID 164746100
CID 164796492
CID 164796492
2,4-ditert-butyl-6-[1-(4-phenyl-2-propan-2-ylphenyl)-4-(3-pyridin-2-ylnaphthalen-1-yl)benzimidazol-2-yl]phenol
CID 140832752
2,4-ditert-butyl-6-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-(2,4-diphenylphenyl)benzimidazol-2-yl]phenol
CID 140833244
2,4-ditert-butyl-6-[1-(2-phenylphenyl)-4-[3-phenyl-5-[4-(4-propan-2-ylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol
CID 167332447
4-tert-butyl-2-[1-(2-tert-butyl-4-phenylphenyl)-4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]-6-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)phenol
CID 163769911

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[9-(4-phenyl-2-pyridinyl)-3-(2-propan-2-yl-4-spiro[5.5]undecan-3-ylphenyl)-[1]benzofuro[3,2-e]benzimidazol-2-yl]phenol?
The IUPAC name of 2,4-ditert-butyl-6-[9-(4-phenyl-2-pyridinyl)-3-(2-propan-2-yl-4-spiro[5.5]undecan-3-ylphenyl)-[1]benzofuro[3,2-e]benzimidazol-2-yl]phenol (CID 164746255) is 2,4-ditert-butyl-6-[9-(4-phenyl-2-pyridinyl)-3-(2-propan-2-yl-4-spiro[5.5]undecan-3-ylphenyl)-[1]benzofuro[3,2-e]benzimidazol-2-yl]phenol.
What is the SMILES notation for 2,4-ditert-butyl-6-[9-(4-phenyl-2-pyridinyl)-3-(2-propan-2-yl-4-spiro[5.5]undecan-3-ylphenyl)-[1]benzofuro[3,2-e]benzimidazol-2-yl]phenol?
The canonical SMILES for 2,4-ditert-butyl-6-[9-(4-phenyl-2-pyridinyl)-3-(2-propan-2-yl-4-spiro[5.5]undecan-3-ylphenyl)-[1]benzofuro[3,2-e]benzimidazol-2-yl]phenol is CC(C)c1cc(C2CCC3(CCCCC3)CC2)ccc1-n1c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)nc2c3c(ccc21)oc1ccc(-c2cc(-c4ccccc4)ccn2)cc13.
What is the InChIKey of 2,4-ditert-butyl-6-[9-(4-phenyl-2-pyridinyl)-3-(2-propan-2-yl-4-spiro[5.5]undecan-3-ylphenyl)-[1]benzofuro[3,2-e]benzimidazol-2-yl]phenol?
The InChIKey is QVORUSIFICIGBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H63N3O2/c1-36(2)43-31-39(38-23-28-58(29-24-38)26-13-10-14-27-58)17-19-48(43)61-49-20-22-51-52(53(49)60-55(61)45-34-42(56(3,4)5)35-46(54(45)62)57(6,7)8)44-32-41(18-21-50(44)63-51)47-33-40(25-30-59-47)37-15-11-9-12-16-37/h9,11-12,15-22,25,30-36,38,62H,10,13-14,23-24,26-29H2,1-8H3.
What are the key properties of 2,4-ditert-butyl-6-[9-(4-phenyl-2-pyridinyl)-3-(2-propan-2-yl-4-spiro[5.5]undecan-3-ylphenyl)-[1]benzofuro[3,2-e]benzimidazol-2-yl]phenol?
2,4-ditert-butyl-6-[9-(4-phenyl-2-pyridinyl)-3-(2-propan-2-yl-4-spiro[5.5]undecan-3-ylphenyl)-[1]benzofuro[3,2-e]benzimidazol-2-yl]phenol has a molecular weight of 834.16 g/mol, XLogP of 16.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-[9-(4-phenyl-2-pyridinyl)-3-(2-propan-2-yl-4-spiro[5.5]undecan-3-ylphenyl)-[1]benzofuro[3,2-e]benzimidazol-2-yl]phenol is sourced from PubChem (CID 164746255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).