(3aR,8bR)-3a-tert-butyl-2-[3-tert-butyl-5-[3,6-dimethyl-2-(6-phenylpyrido[2,3-b]indol-9-yl)carbazol-9-yl]phenyl]-6,7,8b-trimethyl-4H-indeno[1,2-d][1,3]oxazole

C58H56N4O — CID 170934589

IUPAC(3aR,8bR)-3a-tert-butyl-2-[3-tert-butyl-5-[3,6-dimethyl-2-(6-phenylpyrido[2,3-b]indol-9-yl)carbazol-9-yl]phenyl]-6,7,8b-trimethyl-4H-indeno[1,2-d][1,3]oxazole
SMILESCc1ccc2c(c1)c1cc(C)c(-n3c4ccc(-c5ccccc5)cc4c4cccnc43)cc1n2-c1cc(C2=N[C@]3(C)c4cc(C)c(C)cc4C[C@]3(C(C)(C)C)O2)cc(C(C)(C)C)c1
InChIInChI=1S/C58H56N4O/c1-34-19-21-49-45(24-34)46-26-37(4)51(62-50-22-20-39(38-16-13-12-14-17-38)30-47(50)44-18-15-23-59-53(44)62)32-52(46)61(49)43-29-40(28-42(31-43)55(5,6)7)54-60-57(11)48-27-36(3)35(2)25-41(48)33-58(57,63-54)56(8,9)10/h12-32H,33H2,1-11H3/t57-,58-/m1/s1
InChIKeyNAONHMWGYSKWGC-YZCGSYMESA-N
MW825.11 g/mol
LogP14.51
Rot. Bonds4

About (3aR,8bR)-3a-tert-butyl-2-[3-tert-butyl-5-[3,6-dimethyl-2-(6-phenylpyrido[2,3-b]indol-9-yl)carbazol-9-yl]phenyl]-6,7,8b-trimethyl-4H-indeno[1,2-d][1,3]oxazole

(3aR,8bR)-3a-tert-butyl-2-[3-tert-butyl-5-[3,6-dimethyl-2-(6-phenylpyrido[2,3-b]indol-9-yl)carbazol-9-yl]phenyl]-6,7,8b-trimethyl-4H-indeno[1,2-d][1,3]oxazole (PubChem CID 170934589) has the molecular formula C58H56N4O and a molecular weight of 825.11 g/mol. Its IUPAC name is (3aR,8bR)-3a-tert-butyl-2-[3-tert-butyl-5-[3,6-dimethyl-2-(6-phenylpyrido[2,3-b]indol-9-yl)carbazol-9-yl]phenyl]-6,7,8b-trimethyl-4H-indeno[1,2-d][1,3]oxazole.

Molecular Properties

Compound Name(3aR,8bR)-3a-tert-butyl-2-[3-tert-butyl-5-[3,6-dimethyl-2-(6-phenylpyrido[2,3-b]indol-9-yl)carbazol-9-yl]phenyl]-6,7,8b-trimethyl-4H-indeno[1,2-d][1,3]oxazole
PubChem CID170934589
Molecular FormulaC58H56N4O
Molecular Weight825.11 g/mol
Exact Mass824.45
IUPAC Name(3aR,8bR)-3a-tert-butyl-2-[3-tert-butyl-5-[3,6-dimethyl-2-(6-phenylpyrido[2,3-b]indol-9-yl)carbazol-9-yl]phenyl]-6,7,8b-trimethyl-4H-indeno[1,2-d][1,3]oxazole
SMILESCc1ccc2c(c1)c1cc(C)c(-n3c4ccc(-c5ccccc5)cc4c4cccnc43)cc1n2-c1cc(C2=N[C@]3(C)c4cc(C)c(C)cc4C[C@]3(C(C)(C)C)O2)cc(C(C)(C)C)c1
InChIInChI=1S/C58H56N4O/c1-34-19-21-49-45(24-34)46-26-37(4)51(62-50-22-20-39(38-16-13-12-14-17-38)30-47(50)44-18-15-23-59-53(44)62)32-52(46)61(49)43-29-40(28-42(31-43)55(5,6)7)54-60-57(11)48-27-36(3)35(2)25-41(48)33-58(57,63-54)56(8,9)10/h12-32H,33H2,1-11H3/t57-,58-/m1/s1
InChIKeyNAONHMWGYSKWGC-YZCGSYMESA-N
XLogP14.51
TPSA44.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.11
LogP ≤ 514.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aR,8bR)-3a-tert-butyl-2-[3-tert-butyl-5-[3,6-dimethyl-2-(6-phenylpyrido[2,3-b]indol-9-yl)carbazol-9-yl]phenyl]-6,7,8b-trimethyl-4H-indeno[1,2-d][1,3]oxazole with MolForge

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Related Compounds

(3aS,9aS)-2-[3-[3-tert-butyl-5-(6-methylpyrido[2,3-b]indol-9-yl)phenoxy]-5-phenylphenyl]-6,7-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzoxazole
CID 170935565
(3aR,8bR)-3a-tert-butyl-2-[3-[(10-tert-butyl-5,13,13,16-tetramethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-17-yl)oxy]-5-(2,4,6-trimethylphenyl)phenyl]-6,7,8b-trimethyl-4H-indeno[1,2-d][1,3]oxazole
CID 170934657
(4R)-2-[3-[3-tert-butyl-5-(6-methylpyrido[2,3-b]indol-9-yl)phenoxy]-5-phenylphenyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole
CID 170933904
(3aR,6aS)-2-[3-[3-tert-butyl-5-(6-methylpyrido[2,3-b]indol-9-yl)phenoxy]-5-phenylphenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole
CID 170935023
(1S,9R)-11-[3-tert-butyl-5-[2-(4-tert-butyl-2-pyridinyl)-3,6-dimethylcarbazol-9-yl]phenyl]-4,5,9,14,19-pentamethyl-10,12-diazapentacyclo[10.8.0.01,9.02,7.013,18]icosa-2(7),3,5,10,13,15,17-heptaene
CID 170933519
(3aS,7aS)-2-[3-tert-butyl-5-[3,6-dimethyl-2-(6-phenylpyrido[2,3-b]indol-9-yl)-1H-carbazol-1-id-9-yl]benzene-6-id-1-yl]-3a,7a-dimethyl-4,5,6,7-tetrahydro-1,3-benzoxazole;platinum(2+)
CID 170934543
(3aR,8aS)-3a,8a-dimethyl-2-[3-methyl-5-[6-methyl-2-(6-methylpyrido[2,3-b]indol-9-yl)carbazol-9-yl]phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazole
CID 170935165
(1S,9R)-11-[3-tert-butyl-5-[6-methyl-2-(6-phenylpyrido[2,3-b]indol-9-yl)-1H-carbazol-1-id-9-yl]benzene-6-id-1-yl]-5,6,9,19-tetramethyl-14-propan-2-yl-10,12-diazapentacyclo[10.8.0.01,9.03,8.013,18]icosa-3(8),4,6,10,13(18),14,16-heptaene;platinum(2+)
CID 170935560
(3aR,8bR)-3a-tert-butyl-2-[3-tert-butyl-5-[(5,10,13,13,16-pentamethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-17-yl)oxy]phenyl]-4,4-dideuterio-6,7,8b-trimethylindeno[1,2-d][1,3]oxazole
CID 170935120
(3aS,9aS)-2-[3-[3-tert-butyl-5-(6-methylpyrido[2,3-b]indol-9-yl)benzene-6-id-1-yl]oxy-5-phenylbenzene-2-id-1-yl]-6,7-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzoxazole;platinum(2+)
CID 170935564
9-[9-[3-[(5R)-3-(3,5-ditert-butylphenyl)-5-(2,4-dimethylpentan-3-yl)-5-methyl-4H-imidazol-2-yl]-5-methylbenzene-2-id-1-yl]-3,6-dimethyl-1H-carbazol-1-id-2-yl]-6-phenylpyrido[2,3-b]indole;platinum(2+)
CID 170934458
2-[3-tert-butyl-5-[10-(4-tert-butyl-2-pyridinyl)-6,18,21,21-tetramethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-14-yl]phenyl]-4,4-dimethyl-5H-1,3-oxazole
CID 170935126

Frequently Asked Questions

What is the IUPAC name of (3aR,8bR)-3a-tert-butyl-2-[3-tert-butyl-5-[3,6-dimethyl-2-(6-phenylpyrido[2,3-b]indol-9-yl)carbazol-9-yl]phenyl]-6,7,8b-trimethyl-4H-indeno[1,2-d][1,3]oxazole?
The IUPAC name of (3aR,8bR)-3a-tert-butyl-2-[3-tert-butyl-5-[3,6-dimethyl-2-(6-phenylpyrido[2,3-b]indol-9-yl)carbazol-9-yl]phenyl]-6,7,8b-trimethyl-4H-indeno[1,2-d][1,3]oxazole (CID 170934589) is (3aR,8bR)-3a-tert-butyl-2-[3-tert-butyl-5-[3,6-dimethyl-2-(6-phenylpyrido[2,3-b]indol-9-yl)carbazol-9-yl]phenyl]-6,7,8b-trimethyl-4H-indeno[1,2-d][1,3]oxazole.
What is the SMILES notation for (3aR,8bR)-3a-tert-butyl-2-[3-tert-butyl-5-[3,6-dimethyl-2-(6-phenylpyrido[2,3-b]indol-9-yl)carbazol-9-yl]phenyl]-6,7,8b-trimethyl-4H-indeno[1,2-d][1,3]oxazole?
The canonical SMILES for (3aR,8bR)-3a-tert-butyl-2-[3-tert-butyl-5-[3,6-dimethyl-2-(6-phenylpyrido[2,3-b]indol-9-yl)carbazol-9-yl]phenyl]-6,7,8b-trimethyl-4H-indeno[1,2-d][1,3]oxazole is Cc1ccc2c(c1)c1cc(C)c(-n3c4ccc(-c5ccccc5)cc4c4cccnc43)cc1n2-c1cc(C2=N[C@]3(C)c4cc(C)c(C)cc4C[C@]3(C(C)(C)C)O2)cc(C(C)(C)C)c1.
What is the InChIKey of (3aR,8bR)-3a-tert-butyl-2-[3-tert-butyl-5-[3,6-dimethyl-2-(6-phenylpyrido[2,3-b]indol-9-yl)carbazol-9-yl]phenyl]-6,7,8b-trimethyl-4H-indeno[1,2-d][1,3]oxazole?
The InChIKey is NAONHMWGYSKWGC-YZCGSYMESA-N. The full InChI is InChI=1S/C58H56N4O/c1-34-19-21-49-45(24-34)46-26-37(4)51(62-50-22-20-39(38-16-13-12-14-17-38)30-47(50)44-18-15-23-59-53(44)62)32-52(46)61(49)43-29-40(28-42(31-43)55(5,6)7)54-60-57(11)48-27-36(3)35(2)25-41(48)33-58(57,63-54)56(8,9)10/h12-32H,33H2,1-11H3/t57-,58-/m1/s1.
What are the key properties of (3aR,8bR)-3a-tert-butyl-2-[3-tert-butyl-5-[3,6-dimethyl-2-(6-phenylpyrido[2,3-b]indol-9-yl)carbazol-9-yl]phenyl]-6,7,8b-trimethyl-4H-indeno[1,2-d][1,3]oxazole?
(3aR,8bR)-3a-tert-butyl-2-[3-tert-butyl-5-[3,6-dimethyl-2-(6-phenylpyrido[2,3-b]indol-9-yl)carbazol-9-yl]phenyl]-6,7,8b-trimethyl-4H-indeno[1,2-d][1,3]oxazole has a molecular weight of 825.11 g/mol, XLogP of 14.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8bR)-3a-tert-butyl-2-[3-tert-butyl-5-[3,6-dimethyl-2-(6-phenylpyrido[2,3-b]indol-9-yl)carbazol-9-yl]phenyl]-6,7,8b-trimethyl-4H-indeno[1,2-d][1,3]oxazole is sourced from PubChem (CID 170934589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).