16-[2,6-di(propan-2-yl)phenyl]-5-[4-hexyl-5-(3-hexyl-2,3-dihydrothiophen-5-yl)thiophen-2-yl]-17-imino-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaen-15-one

C54H58N2OS2 — CID 123214874

About 16-[2,6-di(propan-2-yl)phenyl]-5-[4-hexyl-5-(3-hexyl-2,3-dihydrothiophen-5-yl)thiophen-2-yl]-17-imino-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaen-15-one

16-[2,6-di(propan-2-yl)phenyl]-5-[4-hexyl-5-(3-hexyl-2,3-dihydrothiophen-5-yl)thiophen-2-yl]-17-imino-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaen-15-one (PubChem CID 123214874) has the molecular formula C54H58N2OS2 and a molecular weight of 815.20 g/mol. Its IUPAC name is 16-[2,6-di(propan-2-yl)phenyl]-5-[4-hexyl-5-(3-hexyl-2,3-dihydrothiophen-5-yl)thiophen-2-yl]-17-imino-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaen-15-one.

Molecular Properties

• Compound Name: 16-[2,6-di(propan-2-yl)phenyl]-5-[4-hexyl-5-(3-hexyl-2,3-dihydrothiophen-5-yl)thiophen-2-yl]-17-imino-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaen-15-one
• PubChem CID: 123214874
• Molecular Formula: C54H58N2OS2
• Molecular Weight: 815.20 g/mol
• Exact Mass: 814.40
• IUPAC Name: 16-[2,6-di(propan-2-yl)phenyl]-5-[4-hexyl-5-(3-hexyl-2,3-dihydrothiophen-5-yl)thiophen-2-yl]-17-imino-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaen-15-one
• SMILES: [H]/N=C1\c2ccc3c4ccc(-c5cc(CCCCCC)c(C6=CC(CCCCCC)CS6)s5)c5cccc(c6ccc(c2c63)C(=O)N1c1c(C(C)C)cccc1C(C)C)c54
• InChI: InChI=1S/C54H58N2OS2/c1-7-9-11-13-17-34-29-47(58-31-34)52-35(18-14-12-10-8-2)30-46(59-52)38-23-24-41-43-25-27-44-50-45(28-26-42(49(43)50)40-22-16-21-39(38)48(40)41)54(57)56(53(44)55)51-36(32(3)4)19-15-20-37(51)33(5)6/h15-16,19-30,32-34,55H,7-14,17-18,31H2,1-6H3/b55-53+
• InChIKey: VRUVJPZGUSCERD-YHKJFPABSA-N
• XLogP: 16.50
• TPSA: 44.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.20
LogP ≤ 5	16.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 16-[2,6-di(propan-2-yl)phenyl]-5-[4-hexyl-5-(3-hexyl-2,3-dihydrothiophen-5-yl)thiophen-2-yl]-17-imino-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaen-15-one?

The IUPAC name of 16-[2,6-di(propan-2-yl)phenyl]-5-[4-hexyl-5-(3-hexyl-2,3-dihydrothiophen-5-yl)thiophen-2-yl]-17-imino-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaen-15-one (CID 123214874) is 16-[2,6-di(propan-2-yl)phenyl]-5-[4-hexyl-5-(3-hexyl-2,3-dihydrothiophen-5-yl)thiophen-2-yl]-17-imino-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaen-15-one.

What is the SMILES notation for 16-[2,6-di(propan-2-yl)phenyl]-5-[4-hexyl-5-(3-hexyl-2,3-dihydrothiophen-5-yl)thiophen-2-yl]-17-imino-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaen-15-one?

The canonical SMILES for 16-[2,6-di(propan-2-yl)phenyl]-5-[4-hexyl-5-(3-hexyl-2,3-dihydrothiophen-5-yl)thiophen-2-yl]-17-imino-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaen-15-one is [H]/N=C1\c2ccc3c4ccc(-c5cc(CCCCCC)c(C6=CC(CCCCCC)CS6)s5)c5cccc(c6ccc(c2c63)C(=O)N1c1c(C(C)C)cccc1C(C)C)c54.

What is the InChIKey of 16-[2,6-di(propan-2-yl)phenyl]-5-[4-hexyl-5-(3-hexyl-2,3-dihydrothiophen-5-yl)thiophen-2-yl]-17-imino-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaen-15-one?

The InChIKey is VRUVJPZGUSCERD-YHKJFPABSA-N. The full InChI is InChI=1S/C54H58N2OS2/c1-7-9-11-13-17-34-29-47(58-31-34)52-35(18-14-12-10-8-2)30-46(59-52)38-23-24-41-43-25-27-44-50-45(28-26-42(49(43)50)40-22-16-21-39(38)48(40)41)54(57)56(53(44)55)51-36(32(3)4)19-15-20-37(51)33(5)6/h15-16,19-30,32-34,55H,7-14,17-18,31H2,1-6H3/b55-53+.

What are the key properties of 16-[2,6-di(propan-2-yl)phenyl]-5-[4-hexyl-5-(3-hexyl-2,3-dihydrothiophen-5-yl)thiophen-2-yl]-17-imino-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaen-15-one?

16-[2,6-di(propan-2-yl)phenyl]-5-[4-hexyl-5-(3-hexyl-2,3-dihydrothiophen-5-yl)thiophen-2-yl]-17-imino-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaen-15-one has a molecular weight of 815.20 g/mol, XLogP of 16.50, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 16-[2,6-di(propan-2-yl)phenyl]-5-[4-hexyl-5-(3-hexyl-2,3-dihydrothiophen-5-yl)thiophen-2-yl]-17-imino-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaen-15-one is sourced from PubChem (CID 123214874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).