5,8-bis(4-hexylthiophen-2-yl)-3,10-diazahexacyclo[10.10.2.02,11.04,9.016,24.019,23]tetracosa-1(22),2,4,6,8,10,12,14,16(24),17,19(23),20-dodecaene

C42H40N2S2 — CID 122372904

IUPAC5,8-bis(4-hexylthiophen-2-yl)-3,10-diazahexacyclo[10.10.2.02,11.04,9.016,24.019,23]tetracosa-1(22),2,4,6,8,10,12,14,16(24),17,19(23),20-dodecaene
SMILESCCCCCCc1csc(-c2ccc(-c3cc(CCCCCC)cs3)c3nc4c5cccc6ccc7cccc(c4nc23)c7c65)c1
InChIInChI=1S/C42H40N2S2/c1-3-5-7-9-13-27-23-35(45-25-27)31-21-22-32(36-24-28(26-46-36)14-10-8-6-4-2)40-39(31)43-41-33-17-11-15-29-19-20-30-16-12-18-34(42(41)44-40)38(30)37(29)33/h11-12,15-26H,3-10,13-14H2,1-2H3
InChIKeyXMWSVACHGMRHBP-UHFFFAOYSA-N
MW636.93 g/mol
LogP13.38
Rot. Bonds12

About 5,8-bis(4-hexylthiophen-2-yl)-3,10-diazahexacyclo[10.10.2.02,11.04,9.016,24.019,23]tetracosa-1(22),2,4,6,8,10,12,14,16(24),17,19(23),20-dodecaene

5,8-bis(4-hexylthiophen-2-yl)-3,10-diazahexacyclo[10.10.2.02,11.04,9.016,24.019,23]tetracosa-1(22),2,4,6,8,10,12,14,16(24),17,19(23),20-dodecaene (PubChem CID 122372904) has the molecular formula C42H40N2S2 and a molecular weight of 636.93 g/mol. Its IUPAC name is 5,8-bis(4-hexylthiophen-2-yl)-3,10-diazahexacyclo[10.10.2.02,11.04,9.016,24.019,23]tetracosa-1(22),2,4,6,8,10,12,14,16(24),17,19(23),20-dodecaene.

Molecular Properties

Compound Name5,8-bis(4-hexylthiophen-2-yl)-3,10-diazahexacyclo[10.10.2.02,11.04,9.016,24.019,23]tetracosa-1(22),2,4,6,8,10,12,14,16(24),17,19(23),20-dodecaene
PubChem CID122372904
Molecular FormulaC42H40N2S2
Molecular Weight636.93 g/mol
Exact Mass636.26
IUPAC Name5,8-bis(4-hexylthiophen-2-yl)-3,10-diazahexacyclo[10.10.2.02,11.04,9.016,24.019,23]tetracosa-1(22),2,4,6,8,10,12,14,16(24),17,19(23),20-dodecaene
SMILESCCCCCCc1csc(-c2ccc(-c3cc(CCCCCC)cs3)c3nc4c5cccc6ccc7cccc(c4nc23)c7c65)c1
InChIInChI=1S/C42H40N2S2/c1-3-5-7-9-13-27-23-35(45-25-27)31-21-22-32(36-24-28(26-46-36)14-10-8-6-4-2)40-39(31)43-41-33-17-11-15-29-19-20-30-16-12-18-34(42(41)44-40)38(30)37(29)33/h11-12,15-26H,3-10,13-14H2,1-2H3
InChIKeyXMWSVACHGMRHBP-UHFFFAOYSA-N
XLogP13.38
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.93
LogP ≤ 513.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6666_A(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 5,8-bis(4-hexylthiophen-2-yl)-3,10-diazahexacyclo[10.10.2.02,11.04,9.016,24.019,23]tetracosa-1(22),2,4,6,8,10,12,14,16(24),17,19(23),20-dodecaene with MolForge

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Related Compounds

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4-(4-hexylthiophen-2-yl)-N-[4-[5-[4-[4-(4-hexylthiophen-2-yl)-N-[4-(4-hexylthiophen-2-yl)phenyl]anilino]phenyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]phenyl]-N-[4-(4-hexylthiophen-2-yl)phenyl]aniline
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Frequently Asked Questions

What is the IUPAC name of 5,8-bis(4-hexylthiophen-2-yl)-3,10-diazahexacyclo[10.10.2.02,11.04,9.016,24.019,23]tetracosa-1(22),2,4,6,8,10,12,14,16(24),17,19(23),20-dodecaene?
The IUPAC name of 5,8-bis(4-hexylthiophen-2-yl)-3,10-diazahexacyclo[10.10.2.02,11.04,9.016,24.019,23]tetracosa-1(22),2,4,6,8,10,12,14,16(24),17,19(23),20-dodecaene (CID 122372904) is 5,8-bis(4-hexylthiophen-2-yl)-3,10-diazahexacyclo[10.10.2.02,11.04,9.016,24.019,23]tetracosa-1(22),2,4,6,8,10,12,14,16(24),17,19(23),20-dodecaene.
What is the SMILES notation for 5,8-bis(4-hexylthiophen-2-yl)-3,10-diazahexacyclo[10.10.2.02,11.04,9.016,24.019,23]tetracosa-1(22),2,4,6,8,10,12,14,16(24),17,19(23),20-dodecaene?
The canonical SMILES for 5,8-bis(4-hexylthiophen-2-yl)-3,10-diazahexacyclo[10.10.2.02,11.04,9.016,24.019,23]tetracosa-1(22),2,4,6,8,10,12,14,16(24),17,19(23),20-dodecaene is CCCCCCc1csc(-c2ccc(-c3cc(CCCCCC)cs3)c3nc4c5cccc6ccc7cccc(c4nc23)c7c65)c1.
What is the InChIKey of 5,8-bis(4-hexylthiophen-2-yl)-3,10-diazahexacyclo[10.10.2.02,11.04,9.016,24.019,23]tetracosa-1(22),2,4,6,8,10,12,14,16(24),17,19(23),20-dodecaene?
The InChIKey is XMWSVACHGMRHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40N2S2/c1-3-5-7-9-13-27-23-35(45-25-27)31-21-22-32(36-24-28(26-46-36)14-10-8-6-4-2)40-39(31)43-41-33-17-11-15-29-19-20-30-16-12-18-34(42(41)44-40)38(30)37(29)33/h11-12,15-26H,3-10,13-14H2,1-2H3.
What are the key properties of 5,8-bis(4-hexylthiophen-2-yl)-3,10-diazahexacyclo[10.10.2.02,11.04,9.016,24.019,23]tetracosa-1(22),2,4,6,8,10,12,14,16(24),17,19(23),20-dodecaene?
5,8-bis(4-hexylthiophen-2-yl)-3,10-diazahexacyclo[10.10.2.02,11.04,9.016,24.019,23]tetracosa-1(22),2,4,6,8,10,12,14,16(24),17,19(23),20-dodecaene has a molecular weight of 636.93 g/mol, XLogP of 13.38, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-bis(4-hexylthiophen-2-yl)-3,10-diazahexacyclo[10.10.2.02,11.04,9.016,24.019,23]tetracosa-1(22),2,4,6,8,10,12,14,16(24),17,19(23),20-dodecaene is sourced from PubChem (CID 122372904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).