(3aR,11bS)-2-[3-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-4-methylphenyl]-3a,5,7,8,10-pentamethyl-1-(2,4,6-trimethylphenyl)-11bH-phenanthro[9,10-d]imidazole

C61H64N4O — CID 170932380

IUPAC(3aR,11bS)-2-[3-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-4-methylphenyl]-3a,5,7,8,10-pentamethyl-1-(2,4,6-trimethylphenyl)-11bH-phenanthro[9,10-d]imidazole
SMILESCc1cc(C)c(N2C(c3ccc(C)c(Oc4ccc5c6cc(C(C)(C)C)ccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)=N[C@]3(C)c4cc(C)cc(C)c4-c4c(C)cc(C)cc4[C@H]23)c(C)c1
InChIInChI=1S/C61H64N4O/c1-34-26-40(7)56(41(8)27-34)65-57-48-28-35(2)24-38(5)54(48)55-39(6)25-36(3)29-49(55)61(57,15)63-58(65)42-17-16-37(4)52(30-42)66-45-19-20-46-47-31-43(59(9,10)11)18-21-50(47)64(51(46)33-45)53-32-44(22-23-62-53)60(12,13)14/h16-33,57H,1-15H3/t57-,61+/m0/s1
InChIKeyNVZVFAPHFNZYMT-LWNDDEFUSA-N
MW869.21 g/mol
LogP15.94
Rot. Bonds5

About (3aR,11bS)-2-[3-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-4-methylphenyl]-3a,5,7,8,10-pentamethyl-1-(2,4,6-trimethylphenyl)-11bH-phenanthro[9,10-d]imidazole

(3aR,11bS)-2-[3-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-4-methylphenyl]-3a,5,7,8,10-pentamethyl-1-(2,4,6-trimethylphenyl)-11bH-phenanthro[9,10-d]imidazole (PubChem CID 170932380) has the molecular formula C61H64N4O and a molecular weight of 869.21 g/mol. Its IUPAC name is (3aR,11bS)-2-[3-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-4-methylphenyl]-3a,5,7,8,10-pentamethyl-1-(2,4,6-trimethylphenyl)-11bH-phenanthro[9,10-d]imidazole.

Molecular Properties

Compound Name(3aR,11bS)-2-[3-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-4-methylphenyl]-3a,5,7,8,10-pentamethyl-1-(2,4,6-trimethylphenyl)-11bH-phenanthro[9,10-d]imidazole
PubChem CID170932380
Molecular FormulaC61H64N4O
Molecular Weight869.21 g/mol
Exact Mass868.51
IUPAC Name(3aR,11bS)-2-[3-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-4-methylphenyl]-3a,5,7,8,10-pentamethyl-1-(2,4,6-trimethylphenyl)-11bH-phenanthro[9,10-d]imidazole
SMILESCc1cc(C)c(N2C(c3ccc(C)c(Oc4ccc5c6cc(C(C)(C)C)ccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)=N[C@]3(C)c4cc(C)cc(C)c4-c4c(C)cc(C)cc4[C@H]23)c(C)c1
InChIInChI=1S/C61H64N4O/c1-34-26-40(7)56(41(8)27-34)65-57-48-28-35(2)24-38(5)54(48)55-39(6)25-36(3)29-49(55)61(57,15)63-58(65)42-17-16-37(4)52(30-42)66-45-19-20-46-47-31-43(59(9,10)11)18-21-50(47)64(51(46)33-45)53-32-44(22-23-62-53)60(12,13)14/h16-33,57H,1-15H3/t57-,61+/m0/s1
InChIKeyNVZVFAPHFNZYMT-LWNDDEFUSA-N
XLogP15.94
TPSA42.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.21
LogP ≤ 515.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aR,11bS)-2-[3-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-4-methylphenyl]-3a,5,7,8,10-pentamethyl-1-(2,4,6-trimethylphenyl)-11bH-phenanthro[9,10-d]imidazole with MolForge

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Related Compounds

17-[3-[(3aR,11bS)-3a,5,7,8,10-pentamethyl-1-(2,4,6-trimethylphenyl)-11bH-phenanthro[9,10-d]imidazol-2-yl]-5-pyridin-2-ylphenoxy]-6,13,13,16-tetramethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene
CID 170935919
(4R)-2-[3-tert-butyl-5-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-4,5,5-trimethyl-4-phenyl-1,3-oxazole
CID 170933459
2-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-9-pyridin-2-ylcarbazole
CID 160515375
2-[3-[(3aR,8bS)-1-[2,6-di(propan-2-yl)phenyl]-3a,6,7,8b-tetramethyl-4H-indeno[1,2-d]imidazol-2-yl]-5-tert-butylphenoxy]-6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 170932238
9-(4-tert-butyl-2-pyridinyl)-2-[3-phenyl-5-[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]phenoxy]carbazole
CID 177105125
(3aR,6aS)-2-[3-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-5-methylphenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole
CID 170933690
(4R)-2-[3-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-5-[2,6-di(propan-2-yl)phenyl]phenyl]-4-(2,4-dimethylpentan-3-yl)-4-methyl-5H-1,3-oxazole
CID 170933021
2-[3-[3-(3-tert-butyl-5-phenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-7-(2,4,6-trimethylphenyl)carbazole
CID 155652710
2-[3-[3-[4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 176782429
1-N-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2-N,4,5-tris(2,4,6-trimethylphenyl)benzene-1,2-diamine
CID 176782780
2-[3-tert-butyl-5-[3,5-dimethyl-4-(4-methylphenyl)pyrazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 153415504
5-(4-tert-butyl-2-pyridinyl)-11-phenyl-3-[3-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-1-yl]phenoxy]indolo[3,2-b]carbazole
CID 176782965

Frequently Asked Questions

What is the IUPAC name of (3aR,11bS)-2-[3-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-4-methylphenyl]-3a,5,7,8,10-pentamethyl-1-(2,4,6-trimethylphenyl)-11bH-phenanthro[9,10-d]imidazole?
The IUPAC name of (3aR,11bS)-2-[3-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-4-methylphenyl]-3a,5,7,8,10-pentamethyl-1-(2,4,6-trimethylphenyl)-11bH-phenanthro[9,10-d]imidazole (CID 170932380) is (3aR,11bS)-2-[3-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-4-methylphenyl]-3a,5,7,8,10-pentamethyl-1-(2,4,6-trimethylphenyl)-11bH-phenanthro[9,10-d]imidazole.
What is the SMILES notation for (3aR,11bS)-2-[3-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-4-methylphenyl]-3a,5,7,8,10-pentamethyl-1-(2,4,6-trimethylphenyl)-11bH-phenanthro[9,10-d]imidazole?
The canonical SMILES for (3aR,11bS)-2-[3-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-4-methylphenyl]-3a,5,7,8,10-pentamethyl-1-(2,4,6-trimethylphenyl)-11bH-phenanthro[9,10-d]imidazole is Cc1cc(C)c(N2C(c3ccc(C)c(Oc4ccc5c6cc(C(C)(C)C)ccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)=N[C@]3(C)c4cc(C)cc(C)c4-c4c(C)cc(C)cc4[C@H]23)c(C)c1.
What is the InChIKey of (3aR,11bS)-2-[3-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-4-methylphenyl]-3a,5,7,8,10-pentamethyl-1-(2,4,6-trimethylphenyl)-11bH-phenanthro[9,10-d]imidazole?
The InChIKey is NVZVFAPHFNZYMT-LWNDDEFUSA-N. The full InChI is InChI=1S/C61H64N4O/c1-34-26-40(7)56(41(8)27-34)65-57-48-28-35(2)24-38(5)54(48)55-39(6)25-36(3)29-49(55)61(57,15)63-58(65)42-17-16-37(4)52(30-42)66-45-19-20-46-47-31-43(59(9,10)11)18-21-50(47)64(51(46)33-45)53-32-44(22-23-62-53)60(12,13)14/h16-33,57H,1-15H3/t57-,61+/m0/s1.
What are the key properties of (3aR,11bS)-2-[3-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-4-methylphenyl]-3a,5,7,8,10-pentamethyl-1-(2,4,6-trimethylphenyl)-11bH-phenanthro[9,10-d]imidazole?
(3aR,11bS)-2-[3-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-4-methylphenyl]-3a,5,7,8,10-pentamethyl-1-(2,4,6-trimethylphenyl)-11bH-phenanthro[9,10-d]imidazole has a molecular weight of 869.21 g/mol, XLogP of 15.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,11bS)-2-[3-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-4-methylphenyl]-3a,5,7,8,10-pentamethyl-1-(2,4,6-trimethylphenyl)-11bH-phenanthro[9,10-d]imidazole is sourced from PubChem (CID 170932380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).