2,6-bis(3-tert-butylindol-1-yl)benzonitrile;1-[2,4-dimethoxy-5-[3-(2-phenylpropan-2-yl)indol-1-yl]phenyl]-3-(2-phenylpropan-2-yl)indole;3-(2-phenylpropan-2-yl)-1-[3-[3-(2-phenylpropan-2-yl)indol-1-yl]-2-(trifluoromethyl)phenyl]indole

C114H106F3N7O2 — CID 160529727

IUPAC2,6-bis(3-tert-butylindol-1-yl)benzonitrile;1-[2,4-dimethoxy-5-[3-(2-phenylpropan-2-yl)indol-1-yl]phenyl]-3-(2-phenylpropan-2-yl)indole;3-(2-phenylpropan-2-yl)-1-[3-[3-(2-phenylpropan-2-yl)indol-1-yl]-2-(trifluoromethyl)phenyl]indole
SMILESCC(C)(C)c1cn(-c2cccc(-n3cc(C(C)(C)C)c4ccccc43)c2C#N)c2ccccc12.CC(C)(c1ccccc1)c1cn(-c2cccc(-n3cc(C(C)(C)c4ccccc4)c4ccccc43)c2C(F)(F)F)c2ccccc12.COc1cc(OC)c(-n2cc(C(C)(C)c3ccccc3)c3ccccc32)cc1-n1cc(C(C)(C)c2ccccc2)c2ccccc21
InChIInChI=1S/C42H40N2O2.C41H35F3N2.C31H31N3/c1-41(2,29-17-9-7-10-18-29)33-27-43(35-23-15-13-21-31(33)35)37-25-38(40(46-6)26-39(37)45-5)44-28-34(32-22-14-16-24-36(32)44)42(3,4)30-19-11-8-12-20-30;1-39(2,28-16-7-5-8-17-28)32-26-45(34-22-13-11-20-30(32)34)36-24-15-25-37(38(36)41(42,43)44)46-27-33(31-21-12-14-23-35(31)46)40(3,4)29-18-9-6-10-19-29;1-30(2,3)24-19-33(26-14-9-7-12-21(24)26)28-16-11-17-29(23(28)18-32)34-20-25(31(4,5)6)22-13-8-10-15-27(22)34/h7-28H,1-6H3;5-27H,1-4H3;7-17,19-20H,1-6H3
InChIKeyQVJNSCHHEVLSKF-UHFFFAOYSA-N
MW1663.14 g/mol
LogP29.53
Rot. Bonds16

About 2,6-bis(3-tert-butylindol-1-yl)benzonitrile;1-[2,4-dimethoxy-5-[3-(2-phenylpropan-2-yl)indol-1-yl]phenyl]-3-(2-phenylpropan-2-yl)indole;3-(2-phenylpropan-2-yl)-1-[3-[3-(2-phenylpropan-2-yl)indol-1-yl]-2-(trifluoromethyl)phenyl]indole

2,6-bis(3-tert-butylindol-1-yl)benzonitrile;1-[2,4-dimethoxy-5-[3-(2-phenylpropan-2-yl)indol-1-yl]phenyl]-3-(2-phenylpropan-2-yl)indole;3-(2-phenylpropan-2-yl)-1-[3-[3-(2-phenylpropan-2-yl)indol-1-yl]-2-(trifluoromethyl)phenyl]indole (PubChem CID 160529727) has the molecular formula C114H106F3N7O2 and a molecular weight of 1663.14 g/mol. Its IUPAC name is 2,6-bis(3-tert-butylindol-1-yl)benzonitrile;1-[2,4-dimethoxy-5-[3-(2-phenylpropan-2-yl)indol-1-yl]phenyl]-3-(2-phenylpropan-2-yl)indole;3-(2-phenylpropan-2-yl)-1-[3-[3-(2-phenylpropan-2-yl)indol-1-yl]-2-(trifluoromethyl)phenyl]indole.

Molecular Properties

Compound Name2,6-bis(3-tert-butylindol-1-yl)benzonitrile;1-[2,4-dimethoxy-5-[3-(2-phenylpropan-2-yl)indol-1-yl]phenyl]-3-(2-phenylpropan-2-yl)indole;3-(2-phenylpropan-2-yl)-1-[3-[3-(2-phenylpropan-2-yl)indol-1-yl]-2-(trifluoromethyl)phenyl]indole
PubChem CID160529727
Molecular FormulaC114H106F3N7O2
Molecular Weight1663.14 g/mol
Exact Mass1661.84
IUPAC Name2,6-bis(3-tert-butylindol-1-yl)benzonitrile;1-[2,4-dimethoxy-5-[3-(2-phenylpropan-2-yl)indol-1-yl]phenyl]-3-(2-phenylpropan-2-yl)indole;3-(2-phenylpropan-2-yl)-1-[3-[3-(2-phenylpropan-2-yl)indol-1-yl]-2-(trifluoromethyl)phenyl]indole
SMILESCC(C)(C)c1cn(-c2cccc(-n3cc(C(C)(C)C)c4ccccc43)c2C#N)c2ccccc12.CC(C)(c1ccccc1)c1cn(-c2cccc(-n3cc(C(C)(C)c4ccccc4)c4ccccc43)c2C(F)(F)F)c2ccccc12.COc1cc(OC)c(-n2cc(C(C)(C)c3ccccc3)c3ccccc32)cc1-n1cc(C(C)(C)c2ccccc2)c2ccccc21
InChIInChI=1S/C42H40N2O2.C41H35F3N2.C31H31N3/c1-41(2,29-17-9-7-10-18-29)33-27-43(35-23-15-13-21-31(33)35)37-25-38(40(46-6)26-39(37)45-5)44-28-34(32-22-14-16-24-36(32)44)42(3,4)30-19-11-8-12-20-30;1-39(2,28-16-7-5-8-17-28)32-26-45(34-22-13-11-20-30(32)34)36-24-15-25-37(38(36)41(42,43)44)46-27-33(31-21-12-14-23-35(31)46)40(3,4)29-18-9-6-10-19-29;1-30(2,3)24-19-33(26-14-9-7-12-21(24)26)28-16-11-17-29(23(28)18-32)34-20-25(31(4,5)6)22-13-8-10-15-27(22)34/h7-28H,1-6H3;5-27H,1-4H3;7-17,19-20H,1-6H3
InChIKeyQVJNSCHHEVLSKF-UHFFFAOYSA-N
XLogP29.53
TPSA71.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms126
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001663.14
LogP ≤ 529.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis(3-tert-butylindol-1-yl)benzonitrile;1-[2,4-dimethoxy-5-[3-(2-phenylpropan-2-yl)indol-1-yl]phenyl]-3-(2-phenylpropan-2-yl)indole;3-(2-phenylpropan-2-yl)-1-[3-[3-(2-phenylpropan-2-yl)indol-1-yl]-2-(trifluoromethyl)phenyl]indole?
The IUPAC name of 2,6-bis(3-tert-butylindol-1-yl)benzonitrile;1-[2,4-dimethoxy-5-[3-(2-phenylpropan-2-yl)indol-1-yl]phenyl]-3-(2-phenylpropan-2-yl)indole;3-(2-phenylpropan-2-yl)-1-[3-[3-(2-phenylpropan-2-yl)indol-1-yl]-2-(trifluoromethyl)phenyl]indole (CID 160529727) is 2,6-bis(3-tert-butylindol-1-yl)benzonitrile;1-[2,4-dimethoxy-5-[3-(2-phenylpropan-2-yl)indol-1-yl]phenyl]-3-(2-phenylpropan-2-yl)indole;3-(2-phenylpropan-2-yl)-1-[3-[3-(2-phenylpropan-2-yl)indol-1-yl]-2-(trifluoromethyl)phenyl]indole.
What is the SMILES notation for 2,6-bis(3-tert-butylindol-1-yl)benzonitrile;1-[2,4-dimethoxy-5-[3-(2-phenylpropan-2-yl)indol-1-yl]phenyl]-3-(2-phenylpropan-2-yl)indole;3-(2-phenylpropan-2-yl)-1-[3-[3-(2-phenylpropan-2-yl)indol-1-yl]-2-(trifluoromethyl)phenyl]indole?
The canonical SMILES for 2,6-bis(3-tert-butylindol-1-yl)benzonitrile;1-[2,4-dimethoxy-5-[3-(2-phenylpropan-2-yl)indol-1-yl]phenyl]-3-(2-phenylpropan-2-yl)indole;3-(2-phenylpropan-2-yl)-1-[3-[3-(2-phenylpropan-2-yl)indol-1-yl]-2-(trifluoromethyl)phenyl]indole is CC(C)(C)c1cn(-c2cccc(-n3cc(C(C)(C)C)c4ccccc43)c2C#N)c2ccccc12.CC(C)(c1ccccc1)c1cn(-c2cccc(-n3cc(C(C)(C)c4ccccc4)c4ccccc43)c2C(F)(F)F)c2ccccc12.COc1cc(OC)c(-n2cc(C(C)(C)c3ccccc3)c3ccccc32)cc1-n1cc(C(C)(C)c2ccccc2)c2ccccc21.
What is the InChIKey of 2,6-bis(3-tert-butylindol-1-yl)benzonitrile;1-[2,4-dimethoxy-5-[3-(2-phenylpropan-2-yl)indol-1-yl]phenyl]-3-(2-phenylpropan-2-yl)indole;3-(2-phenylpropan-2-yl)-1-[3-[3-(2-phenylpropan-2-yl)indol-1-yl]-2-(trifluoromethyl)phenyl]indole?
The InChIKey is QVJNSCHHEVLSKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40N2O2.C41H35F3N2.C31H31N3/c1-41(2,29-17-9-7-10-18-29)33-27-43(35-23-15-13-21-31(33)35)37-25-38(40(46-6)26-39(37)45-5)44-28-34(32-22-14-16-24-36(32)44)42(3,4)30-19-11-8-12-20-30;1-39(2,28-16-7-5-8-17-28)32-26-45(34-22-13-11-20-30(32)34)36-24-15-25-37(38(36)41(42,43)44)46-27-33(31-21-12-14-23-35(31)46)40(3,4)29-18-9-6-10-19-29;1-30(2,3)24-19-33(26-14-9-7-12-21(24)26)28-16-11-17-29(23(28)18-32)34-20-25(31(4,5)6)22-13-8-10-15-27(22)34/h7-28H,1-6H3;5-27H,1-4H3;7-17,19-20H,1-6H3.
What are the key properties of 2,6-bis(3-tert-butylindol-1-yl)benzonitrile;1-[2,4-dimethoxy-5-[3-(2-phenylpropan-2-yl)indol-1-yl]phenyl]-3-(2-phenylpropan-2-yl)indole;3-(2-phenylpropan-2-yl)-1-[3-[3-(2-phenylpropan-2-yl)indol-1-yl]-2-(trifluoromethyl)phenyl]indole?
2,6-bis(3-tert-butylindol-1-yl)benzonitrile;1-[2,4-dimethoxy-5-[3-(2-phenylpropan-2-yl)indol-1-yl]phenyl]-3-(2-phenylpropan-2-yl)indole;3-(2-phenylpropan-2-yl)-1-[3-[3-(2-phenylpropan-2-yl)indol-1-yl]-2-(trifluoromethyl)phenyl]indole has a molecular weight of 1663.14 g/mol, XLogP of 29.53, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(3-tert-butylindol-1-yl)benzonitrile;1-[2,4-dimethoxy-5-[3-(2-phenylpropan-2-yl)indol-1-yl]phenyl]-3-(2-phenylpropan-2-yl)indole;3-(2-phenylpropan-2-yl)-1-[3-[3-(2-phenylpropan-2-yl)indol-1-yl]-2-(trifluoromethyl)phenyl]indole is sourced from PubChem (CID 160529727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).