N-(3,5-dimethylphenyl)-N-(4-fluorophenyl)-16-oxa-20-thia-1-azaoctacyclo[17.11.1.02,7.08,31.09,17.010,15.021,30.023,28]hentriaconta-2,4,6,8,10,12,14,17,19(31),21(30),22,24,26,28-tetradecaen-27-amine

C42H27FN2OS — CID 153209572

IUPACN-(3,5-dimethylphenyl)-N-(4-fluorophenyl)-16-oxa-20-thia-1-azaoctacyclo[17.11.1.02,7.08,31.09,17.010,15.021,30.023,28]hentriaconta-2,4,6,8,10,12,14,17,19(31),21(30),22,24,26,28-tetradecaen-27-amine
SMILESCc1cc(C)cc(N(c2ccc(F)cc2)c2cccc3cc4c(cc23)-n2c3ccccc3c3c5c(cc(c32)S4)oc2ccccc25)c1
InChIInChI=1S/C42H27FN2OS/c1-24-18-25(2)20-29(19-24)44(28-16-14-27(43)15-17-28)34-12-7-8-26-21-38-35(22-32(26)34)45-33-11-5-3-9-30(33)41-40-31-10-4-6-13-36(31)46-37(40)23-39(47-38)42(41)45/h3-23H,1-2H3
InChIKeyWLNBKGXVUQPBLV-UHFFFAOYSA-N
MW626.76 g/mol
LogP12.53
Rot. Bonds3

About N-(3,5-dimethylphenyl)-N-(4-fluorophenyl)-16-oxa-20-thia-1-azaoctacyclo[17.11.1.02,7.08,31.09,17.010,15.021,30.023,28]hentriaconta-2,4,6,8,10,12,14,17,19(31),21(30),22,24,26,28-tetradecaen-27-amine

N-(3,5-dimethylphenyl)-N-(4-fluorophenyl)-16-oxa-20-thia-1-azaoctacyclo[17.11.1.02,7.08,31.09,17.010,15.021,30.023,28]hentriaconta-2,4,6,8,10,12,14,17,19(31),21(30),22,24,26,28-tetradecaen-27-amine (PubChem CID 153209572) has the molecular formula C42H27FN2OS and a molecular weight of 626.76 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-N-(4-fluorophenyl)-16-oxa-20-thia-1-azaoctacyclo[17.11.1.02,7.08,31.09,17.010,15.021,30.023,28]hentriaconta-2,4,6,8,10,12,14,17,19(31),21(30),22,24,26,28-tetradecaen-27-amine.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-N-(4-fluorophenyl)-16-oxa-20-thia-1-azaoctacyclo[17.11.1.02,7.08,31.09,17.010,15.021,30.023,28]hentriaconta-2,4,6,8,10,12,14,17,19(31),21(30),22,24,26,28-tetradecaen-27-amine
PubChem CID153209572
Molecular FormulaC42H27FN2OS
Molecular Weight626.76 g/mol
Exact Mass626.18
IUPAC NameN-(3,5-dimethylphenyl)-N-(4-fluorophenyl)-16-oxa-20-thia-1-azaoctacyclo[17.11.1.02,7.08,31.09,17.010,15.021,30.023,28]hentriaconta-2,4,6,8,10,12,14,17,19(31),21(30),22,24,26,28-tetradecaen-27-amine
SMILESCc1cc(C)cc(N(c2ccc(F)cc2)c2cccc3cc4c(cc23)-n2c3ccccc3c3c5c(cc(c32)S4)oc2ccccc25)c1
InChIInChI=1S/C42H27FN2OS/c1-24-18-25(2)20-29(19-24)44(28-16-14-27(43)15-17-28)34-12-7-8-26-21-38-35(22-32(26)34)45-33-11-5-3-9-30(33)41-40-31-10-4-6-13-36(31)46-37(40)23-39(47-38)42(41)45/h3-23H,1-2H3
InChIKeyWLNBKGXVUQPBLV-UHFFFAOYSA-N
XLogP12.53
TPSA21.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.76
LogP ≤ 512.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-(3,5-dimethylphenyl)-N-(4-fluorophenyl)-16-oxa-20-thia-1-azaoctacyclo[17.11.1.02,7.08,31.09,17.010,15.021,30.023,28]hentriaconta-2,4,6,8,10,12,14,17,19(31),21(30),22,24,26,28-tetradecaen-27-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-N-(4-fluorophenyl)-16-oxa-20-thia-1-azaoctacyclo[17.11.1.02,7.08,31.09,17.010,15.021,30.023,28]hentriaconta-2,4,6,8,10,12,14,17,19(31),21(30),22,24,26,28-tetradecaen-27-amine?
The IUPAC name of N-(3,5-dimethylphenyl)-N-(4-fluorophenyl)-16-oxa-20-thia-1-azaoctacyclo[17.11.1.02,7.08,31.09,17.010,15.021,30.023,28]hentriaconta-2,4,6,8,10,12,14,17,19(31),21(30),22,24,26,28-tetradecaen-27-amine (CID 153209572) is N-(3,5-dimethylphenyl)-N-(4-fluorophenyl)-16-oxa-20-thia-1-azaoctacyclo[17.11.1.02,7.08,31.09,17.010,15.021,30.023,28]hentriaconta-2,4,6,8,10,12,14,17,19(31),21(30),22,24,26,28-tetradecaen-27-amine.
What is the SMILES notation for N-(3,5-dimethylphenyl)-N-(4-fluorophenyl)-16-oxa-20-thia-1-azaoctacyclo[17.11.1.02,7.08,31.09,17.010,15.021,30.023,28]hentriaconta-2,4,6,8,10,12,14,17,19(31),21(30),22,24,26,28-tetradecaen-27-amine?
The canonical SMILES for N-(3,5-dimethylphenyl)-N-(4-fluorophenyl)-16-oxa-20-thia-1-azaoctacyclo[17.11.1.02,7.08,31.09,17.010,15.021,30.023,28]hentriaconta-2,4,6,8,10,12,14,17,19(31),21(30),22,24,26,28-tetradecaen-27-amine is Cc1cc(C)cc(N(c2ccc(F)cc2)c2cccc3cc4c(cc23)-n2c3ccccc3c3c5c(cc(c32)S4)oc2ccccc25)c1.
What is the InChIKey of N-(3,5-dimethylphenyl)-N-(4-fluorophenyl)-16-oxa-20-thia-1-azaoctacyclo[17.11.1.02,7.08,31.09,17.010,15.021,30.023,28]hentriaconta-2,4,6,8,10,12,14,17,19(31),21(30),22,24,26,28-tetradecaen-27-amine?
The InChIKey is WLNBKGXVUQPBLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27FN2OS/c1-24-18-25(2)20-29(19-24)44(28-16-14-27(43)15-17-28)34-12-7-8-26-21-38-35(22-32(26)34)45-33-11-5-3-9-30(33)41-40-31-10-4-6-13-36(31)46-37(40)23-39(47-38)42(41)45/h3-23H,1-2H3.
What are the key properties of N-(3,5-dimethylphenyl)-N-(4-fluorophenyl)-16-oxa-20-thia-1-azaoctacyclo[17.11.1.02,7.08,31.09,17.010,15.021,30.023,28]hentriaconta-2,4,6,8,10,12,14,17,19(31),21(30),22,24,26,28-tetradecaen-27-amine?
N-(3,5-dimethylphenyl)-N-(4-fluorophenyl)-16-oxa-20-thia-1-azaoctacyclo[17.11.1.02,7.08,31.09,17.010,15.021,30.023,28]hentriaconta-2,4,6,8,10,12,14,17,19(31),21(30),22,24,26,28-tetradecaen-27-amine has a molecular weight of 626.76 g/mol, XLogP of 12.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-N-(4-fluorophenyl)-16-oxa-20-thia-1-azaoctacyclo[17.11.1.02,7.08,31.09,17.010,15.021,30.023,28]hentriaconta-2,4,6,8,10,12,14,17,19(31),21(30),22,24,26,28-tetradecaen-27-amine is sourced from PubChem (CID 153209572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).