N-(4-tert-butylphenyl)-N-[15-(3-fluorophenyl)-15-phenyl-4-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,22,24-dodecaen-18-yl]-9-phenylcarbazol-2-amine

C65H45FN2OS — CID 170080257

IUPACN-(4-tert-butylphenyl)-N-[15-(3-fluorophenyl)-15-phenyl-4-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,22,24-dodecaen-18-yl]-9-phenylcarbazol-2-amine
SMILESCC(C)(C)c1ccc(N(c2ccc3c4ccccc4n(-c4ccccc4)c3c2)c2cc3c(c4sc5ccccc5c24)-c2c(ccc4c2oc2ccccc24)C3(c2ccccc2)c2cccc(F)c2)cc1
InChIInChI=1S/C65H45FN2OS/c1-64(2,3)40-29-31-45(32-30-40)67(46-33-34-48-47-23-10-13-26-54(47)68(55(48)38-46)44-21-8-5-9-22-44)56-39-53-61(63-59(56)51-25-12-15-28-58(51)70-63)60-52(36-35-50-49-24-11-14-27-57(49)69-62(50)60)65(53,41-17-6-4-7-18-41)42-19-16-20-43(66)37-42/h4-39H,1-3H3
InChIKeyYWQZESIUEJOOMD-UHFFFAOYSA-N
MW921.15 g/mol
LogP18.32
Rot. Bonds6

About N-(4-tert-butylphenyl)-N-[15-(3-fluorophenyl)-15-phenyl-4-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,22,24-dodecaen-18-yl]-9-phenylcarbazol-2-amine

N-(4-tert-butylphenyl)-N-[15-(3-fluorophenyl)-15-phenyl-4-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,22,24-dodecaen-18-yl]-9-phenylcarbazol-2-amine (PubChem CID 170080257) has the molecular formula C65H45FN2OS and a molecular weight of 921.15 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-N-[15-(3-fluorophenyl)-15-phenyl-4-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,22,24-dodecaen-18-yl]-9-phenylcarbazol-2-amine.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-N-[15-(3-fluorophenyl)-15-phenyl-4-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,22,24-dodecaen-18-yl]-9-phenylcarbazol-2-amine
PubChem CID170080257
Molecular FormulaC65H45FN2OS
Molecular Weight921.15 g/mol
Exact Mass920.32
IUPAC NameN-(4-tert-butylphenyl)-N-[15-(3-fluorophenyl)-15-phenyl-4-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,22,24-dodecaen-18-yl]-9-phenylcarbazol-2-amine
SMILESCC(C)(C)c1ccc(N(c2ccc3c4ccccc4n(-c4ccccc4)c3c2)c2cc3c(c4sc5ccccc5c24)-c2c(ccc4c2oc2ccccc24)C3(c2ccccc2)c2cccc(F)c2)cc1
InChIInChI=1S/C65H45FN2OS/c1-64(2,3)40-29-31-45(32-30-40)67(46-33-34-48-47-23-10-13-26-54(47)68(55(48)38-46)44-21-8-5-9-22-44)56-39-53-61(63-59(56)51-25-12-15-28-58(51)70-63)60-52(36-35-50-49-24-11-14-27-57(49)69-62(50)60)65(53,41-17-6-4-7-18-41)42-19-16-20-43(66)37-42/h4-39H,1-3H3
InChIKeyYWQZESIUEJOOMD-UHFFFAOYSA-N
XLogP18.32
TPSA21.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.15
LogP ≤ 518.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-(4-tert-butylphenyl)-N-[15-(3-fluorophenyl)-15-phenyl-4-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,22,24-dodecaen-18-yl]-9-phenylcarbazol-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-N-[15-(3-fluorophenyl)-15-phenyl-4-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,22,24-dodecaen-18-yl]-9-phenylcarbazol-2-amine?
The IUPAC name of N-(4-tert-butylphenyl)-N-[15-(3-fluorophenyl)-15-phenyl-4-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,22,24-dodecaen-18-yl]-9-phenylcarbazol-2-amine (CID 170080257) is N-(4-tert-butylphenyl)-N-[15-(3-fluorophenyl)-15-phenyl-4-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,22,24-dodecaen-18-yl]-9-phenylcarbazol-2-amine.
What is the SMILES notation for N-(4-tert-butylphenyl)-N-[15-(3-fluorophenyl)-15-phenyl-4-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,22,24-dodecaen-18-yl]-9-phenylcarbazol-2-amine?
The canonical SMILES for N-(4-tert-butylphenyl)-N-[15-(3-fluorophenyl)-15-phenyl-4-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,22,24-dodecaen-18-yl]-9-phenylcarbazol-2-amine is CC(C)(C)c1ccc(N(c2ccc3c4ccccc4n(-c4ccccc4)c3c2)c2cc3c(c4sc5ccccc5c24)-c2c(ccc4c2oc2ccccc24)C3(c2ccccc2)c2cccc(F)c2)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-N-[15-(3-fluorophenyl)-15-phenyl-4-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,22,24-dodecaen-18-yl]-9-phenylcarbazol-2-amine?
The InChIKey is YWQZESIUEJOOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H45FN2OS/c1-64(2,3)40-29-31-45(32-30-40)67(46-33-34-48-47-23-10-13-26-54(47)68(55(48)38-46)44-21-8-5-9-22-44)56-39-53-61(63-59(56)51-25-12-15-28-58(51)70-63)60-52(36-35-50-49-24-11-14-27-57(49)69-62(50)60)65(53,41-17-6-4-7-18-41)42-19-16-20-43(66)37-42/h4-39H,1-3H3.
What are the key properties of N-(4-tert-butylphenyl)-N-[15-(3-fluorophenyl)-15-phenyl-4-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,22,24-dodecaen-18-yl]-9-phenylcarbazol-2-amine?
N-(4-tert-butylphenyl)-N-[15-(3-fluorophenyl)-15-phenyl-4-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,22,24-dodecaen-18-yl]-9-phenylcarbazol-2-amine has a molecular weight of 921.15 g/mol, XLogP of 18.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-N-[15-(3-fluorophenyl)-15-phenyl-4-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,22,24-dodecaen-18-yl]-9-phenylcarbazol-2-amine is sourced from PubChem (CID 170080257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).