N-(4-tert-butylphenyl)-15,15-bis(3-fluorophenyl)-N-(4-methyl-2-phenylphenyl)-26-oxa-10-thiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2(14),3(11),4,6,8,12,16,18,20,22,24-dodecaen-18-amine

C60H43F2NOS — CID 129130349

IUPACN-(4-tert-butylphenyl)-15,15-bis(3-fluorophenyl)-N-(4-methyl-2-phenylphenyl)-26-oxa-10-thiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2(14),3(11),4,6,8,12,16,18,20,22,24-dodecaen-18-amine
SMILESCc1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c(c4oc5ccccc5c24)-c2c(ccc4sc5ccccc5c24)C3(c2cccc(F)c2)c2cccc(F)c2)c(-c2ccccc2)c1
InChIInChI=1S/C60H43F2NOS/c1-36-24-30-49(46(32-36)37-14-6-5-7-15-37)63(43-27-25-38(26-28-43)59(2,3)4)50-35-48-57(58-54(50)44-20-8-10-22-51(44)64-58)56-47(29-31-53-55(56)45-21-9-11-23-52(45)65-53)60(48,39-16-12-18-41(61)33-39)40-17-13-19-42(62)34-40/h5-35H,1-4H3
InChIKeyJQCQAEQUDVONIT-UHFFFAOYSA-N
MW864.07 g/mol
LogP17.34
Rot. Bonds6

About N-(4-tert-butylphenyl)-15,15-bis(3-fluorophenyl)-N-(4-methyl-2-phenylphenyl)-26-oxa-10-thiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2(14),3(11),4,6,8,12,16,18,20,22,24-dodecaen-18-amine

N-(4-tert-butylphenyl)-15,15-bis(3-fluorophenyl)-N-(4-methyl-2-phenylphenyl)-26-oxa-10-thiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2(14),3(11),4,6,8,12,16,18,20,22,24-dodecaen-18-amine (PubChem CID 129130349) has the molecular formula C60H43F2NOS and a molecular weight of 864.07 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-15,15-bis(3-fluorophenyl)-N-(4-methyl-2-phenylphenyl)-26-oxa-10-thiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2(14),3(11),4,6,8,12,16,18,20,22,24-dodecaen-18-amine.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-15,15-bis(3-fluorophenyl)-N-(4-methyl-2-phenylphenyl)-26-oxa-10-thiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2(14),3(11),4,6,8,12,16,18,20,22,24-dodecaen-18-amine
PubChem CID129130349
Molecular FormulaC60H43F2NOS
Molecular Weight864.07 g/mol
Exact Mass863.30
IUPAC NameN-(4-tert-butylphenyl)-15,15-bis(3-fluorophenyl)-N-(4-methyl-2-phenylphenyl)-26-oxa-10-thiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2(14),3(11),4,6,8,12,16,18,20,22,24-dodecaen-18-amine
SMILESCc1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c(c4oc5ccccc5c24)-c2c(ccc4sc5ccccc5c24)C3(c2cccc(F)c2)c2cccc(F)c2)c(-c2ccccc2)c1
InChIInChI=1S/C60H43F2NOS/c1-36-24-30-49(46(32-36)37-14-6-5-7-15-37)63(43-27-25-38(26-28-43)59(2,3)4)50-35-48-57(58-54(50)44-20-8-10-22-51(44)64-58)56-47(29-31-53-55(56)45-21-9-11-23-52(45)65-53)60(48,39-16-12-18-41(61)33-39)40-17-13-19-42(62)34-40/h5-35H,1-4H3
InChIKeyJQCQAEQUDVONIT-UHFFFAOYSA-N
XLogP17.34
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500864.07
LogP ≤ 517.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-(4-tert-butylphenyl)-15,15-bis(3-fluorophenyl)-N-(4-methyl-2-phenylphenyl)-26-oxa-10-thiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2(14),3(11),4,6,8,12,16,18,20,22,24-dodecaen-18-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-15,15-bis(3-fluorophenyl)-N-(4-methyl-2-phenylphenyl)-26-oxa-10-thiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2(14),3(11),4,6,8,12,16,18,20,22,24-dodecaen-18-amine?
The IUPAC name of N-(4-tert-butylphenyl)-15,15-bis(3-fluorophenyl)-N-(4-methyl-2-phenylphenyl)-26-oxa-10-thiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2(14),3(11),4,6,8,12,16,18,20,22,24-dodecaen-18-amine (CID 129130349) is N-(4-tert-butylphenyl)-15,15-bis(3-fluorophenyl)-N-(4-methyl-2-phenylphenyl)-26-oxa-10-thiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2(14),3(11),4,6,8,12,16,18,20,22,24-dodecaen-18-amine.
What is the SMILES notation for N-(4-tert-butylphenyl)-15,15-bis(3-fluorophenyl)-N-(4-methyl-2-phenylphenyl)-26-oxa-10-thiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2(14),3(11),4,6,8,12,16,18,20,22,24-dodecaen-18-amine?
The canonical SMILES for N-(4-tert-butylphenyl)-15,15-bis(3-fluorophenyl)-N-(4-methyl-2-phenylphenyl)-26-oxa-10-thiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2(14),3(11),4,6,8,12,16,18,20,22,24-dodecaen-18-amine is Cc1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c(c4oc5ccccc5c24)-c2c(ccc4sc5ccccc5c24)C3(c2cccc(F)c2)c2cccc(F)c2)c(-c2ccccc2)c1.
What is the InChIKey of N-(4-tert-butylphenyl)-15,15-bis(3-fluorophenyl)-N-(4-methyl-2-phenylphenyl)-26-oxa-10-thiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2(14),3(11),4,6,8,12,16,18,20,22,24-dodecaen-18-amine?
The InChIKey is JQCQAEQUDVONIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H43F2NOS/c1-36-24-30-49(46(32-36)37-14-6-5-7-15-37)63(43-27-25-38(26-28-43)59(2,3)4)50-35-48-57(58-54(50)44-20-8-10-22-51(44)64-58)56-47(29-31-53-55(56)45-21-9-11-23-52(45)65-53)60(48,39-16-12-18-41(61)33-39)40-17-13-19-42(62)34-40/h5-35H,1-4H3.
What are the key properties of N-(4-tert-butylphenyl)-15,15-bis(3-fluorophenyl)-N-(4-methyl-2-phenylphenyl)-26-oxa-10-thiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2(14),3(11),4,6,8,12,16,18,20,22,24-dodecaen-18-amine?
N-(4-tert-butylphenyl)-15,15-bis(3-fluorophenyl)-N-(4-methyl-2-phenylphenyl)-26-oxa-10-thiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2(14),3(11),4,6,8,12,16,18,20,22,24-dodecaen-18-amine has a molecular weight of 864.07 g/mol, XLogP of 17.34, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-15,15-bis(3-fluorophenyl)-N-(4-methyl-2-phenylphenyl)-26-oxa-10-thiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2(14),3(11),4,6,8,12,16,18,20,22,24-dodecaen-18-amine is sourced from PubChem (CID 129130349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).