(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

C56H60N4 — CID 170933519

IUPAC(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
SMILESCc1ccc2c(c1)c1cc(C)c(-c3cc(C(C)(C)C)ccn3)cc1n2-c1cc(C2=N[C@]3(C)Cc4cc(C)c(C)cc4[C@@]34CC(C)c3cccc(C)c3N24)cc(C(C)(C)C)c1
InChIInChI=1S/C56H60N4/c1-32-17-18-49-45(21-32)46-23-36(5)44(48-28-40(19-20-57-48)53(7,8)9)29-50(46)59(49)42-26-38(25-41(27-42)54(10,11)12)52-58-55(13)31-39-22-34(3)35(4)24-47(39)56(55)30-37(6)43-16-14-15-33(2)51(43)60(52)56/h14-29,37H,30-31H2,1-13H3/t37?,55-,56+/m1/s1
InChIKeyWVKLVGNXFGPFRP-MDUZMHAUSA-N
MW789.12 g/mol
LogP13.97
Rot. Bonds3

About (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

(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 (PubChem CID 170933519) has the molecular formula C56H60N4 and a molecular weight of 789.12 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170933519
Molecular FormulaC56H60N4
Molecular Weight789.12 g/mol
Exact Mass788.48
IUPAC Name(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
SMILESCc1ccc2c(c1)c1cc(C)c(-c3cc(C(C)(C)C)ccn3)cc1n2-c1cc(C2=N[C@]3(C)Cc4cc(C)c(C)cc4[C@@]34CC(C)c3cccc(C)c3N24)cc(C(C)(C)C)c1
InChIInChI=1S/C56H60N4/c1-32-17-18-49-45(21-32)46-23-36(5)44(48-28-40(19-20-57-48)53(7,8)9)29-50(46)59(49)42-26-38(25-41(27-42)54(10,11)12)52-58-55(13)31-39-22-34(3)35(4)24-47(39)56(55)30-37(6)43-16-14-15-33(2)51(43)60(52)56/h14-29,37H,30-31H2,1-13H3/t37?,55-,56+/m1/s1
InChIKeyWVKLVGNXFGPFRP-MDUZMHAUSA-N
XLogP13.97
TPSA33.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.12
LogP ≤ 513.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (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 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

(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
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
(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
N-[1-[3-tert-butyl-5-[3-[(4R)-4-(2,4-dimethylpentan-3-yl)-1-(2,6-dimethylphenyl)-4,5,5-trimethylimidazol-2-yl]-5-pyridin-2-ylphenoxy]phenyl]-3,5-dimethylindol-2-yl]methanimine
CID 170932734
(3aS,9bR)-2-[5-[2-(4-tert-butyl-2-pyridinyl)carbazol-9-yl]-2,4-dimethylphenyl]-5,5,7,9b-tetramethyl-3a,4-dihydrobenzo[e][1,3]benzoxazole
CID 170933913
(3aR,8bS)-8b-tert-butyl-2-[3-[3-tert-butyl-5-(6-tert-butyl-3-methylpyrido[2,3-b]indol-9-yl)phenoxy]-5-(2,4,6-trimethylphenyl)phenyl]-3a,6,7-trimethyl-4H-indeno[2,1-d][1,3]thiazole
CID 170934376
14-[3-[(3aS,8bR)-3a,5,6,8b-tetramethyl-3-(2,3,4,6-tetramethylphenyl)-4H-indeno[1,2-d]imidazol-2-yl]-5-(2,6-dimethylphenyl)phenyl]-10-(4-tert-butyl-2-pyridinyl)-6,21,21-trimethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene
CID 170933442
9-[9-[3-[(3aS,8bR)-3a,5,6,8b-tetramethyl-3-(2,3,5,6-tetramethylphenyl)-4H-indeno[1,2-d]imidazol-2-yl]-5-propan-2-ylphenyl]-6-methylcarbazol-2-yl]-6-tert-butylpyrido[2,3-b]indole
CID 170935744
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
(4R)-4-benzhydryl-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]-4,5-dihydro-1,3-thiazole
CID 170934354
9-[3,5-bis(3-tert-butyl-6-methylcarbazol-9-yl)phenyl]-3-tert-butyl-6-methylcarbazole
CID 59399788
9-[5-[(1R,9bS)-1-phenyl-5,9b-dihydro-1H-imidazo[5,1-a]isoindol-3-yl]-2,4-dimethylphenyl]-2-(4-tert-butyl-2-pyridinyl)carbazole
CID 170935795

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc2c(c1)c1cc(C)c(-c3cc(C(C)(C)C)ccn3)cc1n2-c1cc(C2=N[C@]3(C)Cc4cc(C)c(C)cc4[C@@]34CC(C)c3cccc(C)c3N24)cc(C(C)(C)C)c1.
What is the InChIKey of (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?
The InChIKey is WVKLVGNXFGPFRP-MDUZMHAUSA-N. The full InChI is InChI=1S/C56H60N4/c1-32-17-18-49-45(21-32)46-23-36(5)44(48-28-40(19-20-57-48)53(7,8)9)29-50(46)59(49)42-26-38(25-41(27-42)54(10,11)12)52-58-55(13)31-39-22-34(3)35(4)24-47(39)56(55)30-37(6)43-16-14-15-33(2)51(43)60(52)56/h14-29,37H,30-31H2,1-13H3/t37?,55-,56+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 789.12 g/mol, XLogP of 13.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170933519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).