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

C50H41NS — CID 135242770

IUPAC6,18-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
SMILESCCCCCCCCn1c2cc(-c3ccc4ccccc4c3)ccc2c2ccc3c(ccc4c5ccc(-c6ccc7ccccc7c6)cc5sc43)c21
InChIInChI=1S/C50H41NS/c1-2-3-4-5-6-11-28-51-47-31-39(37-18-16-33-12-7-9-14-35(33)29-37)20-22-41(47)43-24-27-46-44(49(43)51)25-26-45-42-23-21-40(32-48(42)52-50(45)46)38-19-17-34-13-8-10-15-36(34)30-38/h7-10,12-27,29-32H,2-6,11,28H2,1H3
InChIKeyYVHTZEDKMSSWAS-UHFFFAOYSA-N
MW687.95 g/mol
LogP15.32
Rot. Bonds9

About 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

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 (PubChem CID 135242770) has the molecular formula C50H41NS and a molecular weight of 687.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6,18-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
PubChem CID135242770
Molecular FormulaC50H41NS
Molecular Weight687.95 g/mol
Exact Mass687.30
IUPAC Name6,18-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
SMILESCCCCCCCCn1c2cc(-c3ccc4ccccc4c3)ccc2c2ccc3c(ccc4c5ccc(-c6ccc7ccccc7c6)cc5sc43)c21
InChIInChI=1S/C50H41NS/c1-2-3-4-5-6-11-28-51-47-31-39(37-18-16-33-12-7-9-14-35(33)29-37)20-22-41(47)43-24-27-46-44(49(43)51)25-26-45-42-23-21-40(32-48(42)52-50(45)46)38-19-17-34-13-8-10-15-36(34)30-38/h7-10,12-27,29-32H,2-6,11,28H2,1H3
InChIKeyYVHTZEDKMSSWAS-UHFFFAOYSA-N
XLogP15.32
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.95
LogP ≤ 515.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
9-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiole
CID 118503751
2-methylnaphthalene;3-methyl-9-octylcarbazole
CID 167681483
11-hexyl-[1]benzothiolo[3,2-b]carbazole
CID 71062032
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
2,7-bis[5-(4-octoxyphenyl)thiophen-2-yl]-9-octylcarbazole
CID 102055404
10-hexyl-2,7-bis[5-[2-(5-hexyl-1,3-thiazol-2-yl)-1,3-thiazol-5-yl]thiophen-2-yl]-[1]benzothiolo[3,2-b]indole
CID 118530645
24-naphthalen-2-yl-27-thia-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.020,28.021,26]triaconta-2,4,6,8,10,12,14,16(30),17(29),18,20(28),21(26),22,24-tetradecaene
CID 129092524
3,11,19-trioctyl-3,11,19-triazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene
CID 132584282

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCn1c2cc(-c3ccc4ccccc4c3)ccc2c2ccc3c(ccc4c5ccc(-c6ccc7ccccc7c6)cc5sc43)c21.
What is the InChIKey of 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?
The InChIKey is YVHTZEDKMSSWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H41NS/c1-2-3-4-5-6-11-28-51-47-31-39(37-18-16-33-12-7-9-14-35(33)29-37)20-22-41(47)43-24-27-46-44(49(43)51)25-26-45-42-23-21-40(32-48(42)52-50(45)46)38-19-17-34-13-8-10-15-36(34)30-38/h7-10,12-27,29-32H,2-6,11,28H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 687.95 g/mol, XLogP of 15.32, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135242770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).