15-octyl-6,18-bis(4-phenylphenyl)-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene

C54H45NS — CID 135242771

IUPAC15-octyl-6,18-bis(4-phenylphenyl)-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene
SMILESCCCCCCCCn1c2cc(-c3ccc(-c4ccccc4)cc3)ccc2c2ccc3c(ccc4c5ccc(-c6ccc(-c7ccccc7)cc6)cc5sc43)c21
InChIInChI=1S/C54H45NS/c1-2-3-4-5-6-13-34-55-51-35-43(41-22-18-39(19-23-41)37-14-9-7-10-15-37)26-28-45(51)47-30-33-50-48(53(47)55)31-32-49-46-29-27-44(36-52(46)56-54(49)50)42-24-20-40(21-25-42)38-16-11-8-12-17-38/h7-12,14-33,35-36H,2-6,13,34H2,1H3
InChIKeyFZMDSMAIPANILB-UHFFFAOYSA-N
MW740.03 g/mol
LogP16.34
Rot. Bonds11

About 15-octyl-6,18-bis(4-phenylphenyl)-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene

15-octyl-6,18-bis(4-phenylphenyl)-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene (PubChem CID 135242771) has the molecular formula C54H45NS and a molecular weight of 740.03 g/mol. Its IUPAC name is 15-octyl-6,18-bis(4-phenylphenyl)-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene.

Molecular Properties

Compound Name15-octyl-6,18-bis(4-phenylphenyl)-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene
PubChem CID135242771
Molecular FormulaC54H45NS
Molecular Weight740.03 g/mol
Exact Mass739.33
IUPAC Name15-octyl-6,18-bis(4-phenylphenyl)-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene
SMILESCCCCCCCCn1c2cc(-c3ccc(-c4ccccc4)cc3)ccc2c2ccc3c(ccc4c5ccc(-c6ccc(-c7ccccc7)cc6)cc5sc43)c21
InChIInChI=1S/C54H45NS/c1-2-3-4-5-6-13-34-55-51-35-43(41-22-18-39(19-23-41)37-14-9-7-10-15-37)26-28-45(51)47-30-33-50-48(53(47)55)31-32-49-46-29-27-44(36-52(46)56-54(49)50)42-24-20-40(21-25-42)38-16-11-8-12-17-38/h7-12,14-33,35-36H,2-6,13,34H2,1H3
InChIKeyFZMDSMAIPANILB-UHFFFAOYSA-N
XLogP16.34
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.03
LogP ≤ 516.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 15-octyl-6,18-bis(4-phenylphenyl)-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene with MolForge

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Related Compounds

6,18-dinaphthalen-2-yl-15-octyl-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene
CID 135242770
15-octyl-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene
CID 135242710
15-decyl-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene
CID 135242711
15-hexadecyl-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene
CID 135242745
7-octyl-2-phenyl-[1]benzothiolo[3,2-b][1]benzothiole
CID 90049058
9-hexyl-2,7-bis[(E)-2-(4-phenylphenyl)ethenyl]carbazole
CID 58937437
11-hexyl-[1]benzothiolo[3,2-b]carbazole
CID 71062032
(9-phenylnaphtho[1,2-b][1]benzothiol-5-yl)boronic acid
CID 177294797
8,22-diphenyl-5,19-dithiaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3(15),4(12),6(11),7,9,13,16,18(26),20(25),21,23,27-tridecaene
CID 132594863
2-(4-dodecylphenyl)-[1]benzothiolo[3,2-b][1]benzothiole
CID 90049096
N-hexyl-7-[10-(hexylamino)-[1]benzothiolo[3,2-b]indol-7-yl]-[1]benzothiolo[3,2-b]indol-10-amine
CID 144681018
15-ethyl-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene
CID 135242724

Frequently Asked Questions

What is the IUPAC name of 15-octyl-6,18-bis(4-phenylphenyl)-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene?
The IUPAC name of 15-octyl-6,18-bis(4-phenylphenyl)-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene (CID 135242771) is 15-octyl-6,18-bis(4-phenylphenyl)-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene.
What is the SMILES notation for 15-octyl-6,18-bis(4-phenylphenyl)-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene?
The canonical SMILES for 15-octyl-6,18-bis(4-phenylphenyl)-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene is CCCCCCCCn1c2cc(-c3ccc(-c4ccccc4)cc3)ccc2c2ccc3c(ccc4c5ccc(-c6ccc(-c7ccccc7)cc6)cc5sc43)c21.
What is the InChIKey of 15-octyl-6,18-bis(4-phenylphenyl)-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene?
The InChIKey is FZMDSMAIPANILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H45NS/c1-2-3-4-5-6-13-34-55-51-35-43(41-22-18-39(19-23-41)37-14-9-7-10-15-37)26-28-45(51)47-30-33-50-48(53(47)55)31-32-49-46-29-27-44(36-52(46)56-54(49)50)42-24-20-40(21-25-42)38-16-11-8-12-17-38/h7-12,14-33,35-36H,2-6,13,34H2,1H3.
What are the key properties of 15-octyl-6,18-bis(4-phenylphenyl)-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene?
15-octyl-6,18-bis(4-phenylphenyl)-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene has a molecular weight of 740.03 g/mol, XLogP of 16.34, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 15-octyl-6,18-bis(4-phenylphenyl)-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene is sourced from PubChem (CID 135242771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).