5,11-bis[(3,5-ditert-butyl-2-phenylmethoxyphenyl)methyl]-2,8-dimethyl-6,12-dihydrobenzo[c][1,5]benzodiazocine

C60H74N2O2 — CID 132542878

IUPAC5,11-bis[(3,5-ditert-butyl-2-phenylmethoxyphenyl)methyl]-2,8-dimethyl-6,12-dihydrobenzo[c][1,5]benzodiazocine
SMILESCc1ccc2c(c1)CN(Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1OCc1ccccc1)c1ccc(C)cc1CN2Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1OCc1ccccc1
InChIInChI=1S/C60H74N2O2/c1-41-25-27-53-45(29-41)35-61(37-47-31-49(57(3,4)5)33-51(59(9,10)11)55(47)63-39-43-21-17-15-18-22-43)54-28-26-42(2)30-46(54)36-62(53)38-48-32-50(58(6,7)8)34-52(60(12,13)14)56(48)64-40-44-23-19-16-20-24-44/h15-34H,35-40H2,1-14H3
InChIKeyKPWROZNRBHTZTK-UHFFFAOYSA-N
MW855.26 g/mol
LogP15.38
Rot. Bonds10

About 5,11-bis[(3,5-ditert-butyl-2-phenylmethoxyphenyl)methyl]-2,8-dimethyl-6,12-dihydrobenzo[c][1,5]benzodiazocine

5,11-bis[(3,5-ditert-butyl-2-phenylmethoxyphenyl)methyl]-2,8-dimethyl-6,12-dihydrobenzo[c][1,5]benzodiazocine (PubChem CID 132542878) has the molecular formula C60H74N2O2 and a molecular weight of 855.26 g/mol. Its IUPAC name is 5,11-bis[(3,5-ditert-butyl-2-phenylmethoxyphenyl)methyl]-2,8-dimethyl-6,12-dihydrobenzo[c][1,5]benzodiazocine.

Molecular Properties

Compound Name5,11-bis[(3,5-ditert-butyl-2-phenylmethoxyphenyl)methyl]-2,8-dimethyl-6,12-dihydrobenzo[c][1,5]benzodiazocine
PubChem CID132542878
Molecular FormulaC60H74N2O2
Molecular Weight855.26 g/mol
Exact Mass854.58
IUPAC Name5,11-bis[(3,5-ditert-butyl-2-phenylmethoxyphenyl)methyl]-2,8-dimethyl-6,12-dihydrobenzo[c][1,5]benzodiazocine
SMILESCc1ccc2c(c1)CN(Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1OCc1ccccc1)c1ccc(C)cc1CN2Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1OCc1ccccc1
InChIInChI=1S/C60H74N2O2/c1-41-25-27-53-45(29-41)35-61(37-47-31-49(57(3,4)5)33-51(59(9,10)11)55(47)63-39-43-21-17-15-18-22-43)54-28-26-42(2)30-46(54)36-62(53)38-48-32-50(58(6,7)8)34-52(60(12,13)14)56(48)64-40-44-23-19-16-20-24-44/h15-34H,35-40H2,1-14H3
InChIKeyKPWROZNRBHTZTK-UHFFFAOYSA-N
XLogP15.38
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.26
LogP ≤ 515.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5,11-bis[(3,5-ditert-butyl-2-phenylmethoxyphenyl)methyl]-2,8-dimethyl-6,12-dihydrobenzo[c][1,5]benzodiazocine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-tert-butyl-5-methyl-2-phenylmethoxyphenyl)butan-2-yl-[4-methyl-2-(piperidin-1-ylmethyl)phenyl]phosphane
CID 71040075
2-[2-(3,5-ditert-butyl-2-phenylmethoxyphenyl)hexan-2-ylphosphanyl]-5-methylbenzaldehyde
CID 88968940
3,5-ditert-butyl-2-phenylmethoxybenzoyl chloride
CID 102210368
7,15,23-tritert-butyl-25,26,27-tris(phenylmethoxy)-3,11,19-trithiatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13(26),14,16,21(25),22-nonaene
CID 102372939
2-[3-(3,5-ditert-butyl-2-phenylmethoxyphenyl)octan-3-ylphosphanyl]-5-methylbenzaldehyde
CID 89356249
[2-[2-(3-tert-butyl-5-methyl-2-phenylmethoxyphenyl)pentan-2-ylphosphanyl]phenyl]methanol
CID 71191686
5,11,17,23-tetratert-butyl-27,28-bis(phenylmethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,26-diol
CID 11388780
1-[2-[3-(3,5-ditert-butyl-2-phenylmethoxyphenyl)octan-3-ylphosphanyl]-5-methylphenyl]ethanone
CID 71191512
[5-methyl-2-[2-(5-methyl-2-phenylmethoxyphenyl)butan-2-ylphosphanyl]phenyl]methanol
CID 71039834
3-(5-tert-butyl-3-methyl-2-phenylmethoxyphenyl)heptan-3-yl-methylphosphane
CID 71040219
2-[[5,11,17,23-tetratert-butyl-26-phenylmethoxy-27,28-bis(pyridin-2-ylmethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxymethyl]pyridine
CID 10351040
chloro-[3-(3,5-ditert-butyl-2-phenylmethoxyphenyl)octan-3-yl]phosphane
CID 89356684

Frequently Asked Questions

What is the IUPAC name of 5,11-bis[(3,5-ditert-butyl-2-phenylmethoxyphenyl)methyl]-2,8-dimethyl-6,12-dihydrobenzo[c][1,5]benzodiazocine?
The IUPAC name of 5,11-bis[(3,5-ditert-butyl-2-phenylmethoxyphenyl)methyl]-2,8-dimethyl-6,12-dihydrobenzo[c][1,5]benzodiazocine (CID 132542878) is 5,11-bis[(3,5-ditert-butyl-2-phenylmethoxyphenyl)methyl]-2,8-dimethyl-6,12-dihydrobenzo[c][1,5]benzodiazocine.
What is the SMILES notation for 5,11-bis[(3,5-ditert-butyl-2-phenylmethoxyphenyl)methyl]-2,8-dimethyl-6,12-dihydrobenzo[c][1,5]benzodiazocine?
The canonical SMILES for 5,11-bis[(3,5-ditert-butyl-2-phenylmethoxyphenyl)methyl]-2,8-dimethyl-6,12-dihydrobenzo[c][1,5]benzodiazocine is Cc1ccc2c(c1)CN(Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1OCc1ccccc1)c1ccc(C)cc1CN2Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1OCc1ccccc1.
What is the InChIKey of 5,11-bis[(3,5-ditert-butyl-2-phenylmethoxyphenyl)methyl]-2,8-dimethyl-6,12-dihydrobenzo[c][1,5]benzodiazocine?
The InChIKey is KPWROZNRBHTZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H74N2O2/c1-41-25-27-53-45(29-41)35-61(37-47-31-49(57(3,4)5)33-51(59(9,10)11)55(47)63-39-43-21-17-15-18-22-43)54-28-26-42(2)30-46(54)36-62(53)38-48-32-50(58(6,7)8)34-52(60(12,13)14)56(48)64-40-44-23-19-16-20-24-44/h15-34H,35-40H2,1-14H3.
What are the key properties of 5,11-bis[(3,5-ditert-butyl-2-phenylmethoxyphenyl)methyl]-2,8-dimethyl-6,12-dihydrobenzo[c][1,5]benzodiazocine?
5,11-bis[(3,5-ditert-butyl-2-phenylmethoxyphenyl)methyl]-2,8-dimethyl-6,12-dihydrobenzo[c][1,5]benzodiazocine has a molecular weight of 855.26 g/mol, XLogP of 15.38, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11-bis[(3,5-ditert-butyl-2-phenylmethoxyphenyl)methyl]-2,8-dimethyl-6,12-dihydrobenzo[c][1,5]benzodiazocine is sourced from PubChem (CID 132542878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).