N-[4-(15,15-dimethyl-25-thia-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(26),2,4,6,9,11,13,16(27),17,19(24),20,22-dodecaen-22-yl)phenyl]-N,4-diphenylaniline

C51H36N2S — CID 90270179

IUPACN-[4-(15,15-dimethyl-25-thia-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(26),2,4,6,9,11,13,16(27),17,19(24),20,22-dodecaen-22-yl)phenyl]-N,4-diphenylaniline
SMILESCC1(C)c2ccccc2-n2c3ccccc3c3c4sc5cc(-c6ccc(N(c7ccccc7)c7ccc(-c8ccccc8)cc7)cc6)ccc5c4cc1c32
InChIInChI=1S/C51H36N2S/c1-51(2)43-18-10-12-20-46(43)53-45-19-11-9-17-41(45)48-49(53)44(51)32-42-40-30-25-36(31-47(40)54-50(42)48)35-23-28-39(29-24-35)52(37-15-7-4-8-16-37)38-26-21-34(22-27-38)33-13-5-3-6-14-33/h3-32H,1-2H3
InChIKeyMBXWQUFDDJZUEP-UHFFFAOYSA-N
MW708.93 g/mol
LogP14.59
Rot. Bonds5

About N-[4-(15,15-dimethyl-25-thia-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(26),2,4,6,9,11,13,16(27),17,19(24),20,22-dodecaen-22-yl)phenyl]-N,4-diphenylaniline

N-[4-(15,15-dimethyl-25-thia-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(26),2,4,6,9,11,13,16(27),17,19(24),20,22-dodecaen-22-yl)phenyl]-N,4-diphenylaniline (PubChem CID 90270179) has the molecular formula C51H36N2S and a molecular weight of 708.93 g/mol. Its IUPAC name is N-[4-(15,15-dimethyl-25-thia-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(26),2,4,6,9,11,13,16(27),17,19(24),20,22-dodecaen-22-yl)phenyl]-N,4-diphenylaniline.

Molecular Properties

Compound NameN-[4-(15,15-dimethyl-25-thia-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(26),2,4,6,9,11,13,16(27),17,19(24),20,22-dodecaen-22-yl)phenyl]-N,4-diphenylaniline
PubChem CID90270179
Molecular FormulaC51H36N2S
Molecular Weight708.93 g/mol
Exact Mass708.26
IUPAC NameN-[4-(15,15-dimethyl-25-thia-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(26),2,4,6,9,11,13,16(27),17,19(24),20,22-dodecaen-22-yl)phenyl]-N,4-diphenylaniline
SMILESCC1(C)c2ccccc2-n2c3ccccc3c3c4sc5cc(-c6ccc(N(c7ccccc7)c7ccc(-c8ccccc8)cc7)cc6)ccc5c4cc1c32
InChIInChI=1S/C51H36N2S/c1-51(2)43-18-10-12-20-46(43)53-45-19-11-9-17-41(45)48-49(53)44(51)32-42-40-30-25-36(31-47(40)54-50(42)48)35-23-28-39(29-24-35)52(37-15-7-4-8-16-37)38-26-21-34(22-27-38)33-13-5-3-6-14-33/h3-32H,1-2H3
InChIKeyMBXWQUFDDJZUEP-UHFFFAOYSA-N
XLogP14.59
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.93
LogP ≤ 514.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-[4-(15,15-dimethyl-25-thia-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(26),2,4,6,9,11,13,16(27),17,19(24),20,22-dodecaen-22-yl)phenyl]-N,4-diphenylaniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-(15,15-dimethyl-25-thia-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(26),2,4,6,9,11,13,16(27),17,19(24),20,22-dodecaen-22-yl)phenyl]-N,4-diphenylaniline?
The IUPAC name of N-[4-(15,15-dimethyl-25-thia-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(26),2,4,6,9,11,13,16(27),17,19(24),20,22-dodecaen-22-yl)phenyl]-N,4-diphenylaniline (CID 90270179) is N-[4-(15,15-dimethyl-25-thia-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(26),2,4,6,9,11,13,16(27),17,19(24),20,22-dodecaen-22-yl)phenyl]-N,4-diphenylaniline.
What is the SMILES notation for N-[4-(15,15-dimethyl-25-thia-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(26),2,4,6,9,11,13,16(27),17,19(24),20,22-dodecaen-22-yl)phenyl]-N,4-diphenylaniline?
The canonical SMILES for N-[4-(15,15-dimethyl-25-thia-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(26),2,4,6,9,11,13,16(27),17,19(24),20,22-dodecaen-22-yl)phenyl]-N,4-diphenylaniline is CC1(C)c2ccccc2-n2c3ccccc3c3c4sc5cc(-c6ccc(N(c7ccccc7)c7ccc(-c8ccccc8)cc7)cc6)ccc5c4cc1c32.
What is the InChIKey of N-[4-(15,15-dimethyl-25-thia-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(26),2,4,6,9,11,13,16(27),17,19(24),20,22-dodecaen-22-yl)phenyl]-N,4-diphenylaniline?
The InChIKey is MBXWQUFDDJZUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H36N2S/c1-51(2)43-18-10-12-20-46(43)53-45-19-11-9-17-41(45)48-49(53)44(51)32-42-40-30-25-36(31-47(40)54-50(42)48)35-23-28-39(29-24-35)52(37-15-7-4-8-16-37)38-26-21-34(22-27-38)33-13-5-3-6-14-33/h3-32H,1-2H3.
What are the key properties of N-[4-(15,15-dimethyl-25-thia-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(26),2,4,6,9,11,13,16(27),17,19(24),20,22-dodecaen-22-yl)phenyl]-N,4-diphenylaniline?
N-[4-(15,15-dimethyl-25-thia-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(26),2,4,6,9,11,13,16(27),17,19(24),20,22-dodecaen-22-yl)phenyl]-N,4-diphenylaniline has a molecular weight of 708.93 g/mol, XLogP of 14.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(15,15-dimethyl-25-thia-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(26),2,4,6,9,11,13,16(27),17,19(24),20,22-dodecaen-22-yl)phenyl]-N,4-diphenylaniline is sourced from PubChem (CID 90270179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).