3-[5-[9,9-dimethyl-6-(6-quinolin-3-yl-3-pyridinyl)-16-hexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaenyl]-2-pyridinyl]quinoline

C53H34N4 — CID 58219925

IUPAC3-[5-[9,9-dimethyl-6-(6-quinolin-3-yl-3-pyridinyl)-16-hexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaenyl]-2-pyridinyl]quinoline
SMILESCC1(C)c2cc(-c3ccc(-c4cnc5ccccc5c4)nc3)ccc2-c2c1cc1ccc3c(-c4ccc(-c5cnc6ccccc6c5)nc4)ccc4ccc2c1c43
InChIInChI=1S/C53H34N4/c1-53(2)44-25-32(36-15-21-48(54-27-36)38-23-33-7-3-5-9-46(33)56-29-38)13-19-42(44)52-43-20-12-31-11-17-40(41-18-14-35(26-45(52)53)51(43)50(31)41)37-16-22-49(55-28-37)39-24-34-8-4-6-10-47(34)57-30-39/h3-30H,1-2H3
InChIKeySGDGXLHQIUBQKA-UHFFFAOYSA-N
MW726.88 g/mol
LogP13.44
Rot. Bonds4

About 3-[5-[9,9-dimethyl-6-(6-quinolin-3-yl-3-pyridinyl)-16-hexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaenyl]-2-pyridinyl]quinoline

3-[5-[9,9-dimethyl-6-(6-quinolin-3-yl-3-pyridinyl)-16-hexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaenyl]-2-pyridinyl]quinoline (PubChem CID 58219925) has the molecular formula C53H34N4 and a molecular weight of 726.88 g/mol. Its IUPAC name is 3-[5-[9,9-dimethyl-6-(6-quinolin-3-yl-3-pyridinyl)-16-hexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaenyl]-2-pyridinyl]quinoline.

Molecular Properties

Compound Name3-[5-[9,9-dimethyl-6-(6-quinolin-3-yl-3-pyridinyl)-16-hexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaenyl]-2-pyridinyl]quinoline
PubChem CID58219925
Molecular FormulaC53H34N4
Molecular Weight726.88 g/mol
Exact Mass726.28
IUPAC Name3-[5-[9,9-dimethyl-6-(6-quinolin-3-yl-3-pyridinyl)-16-hexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaenyl]-2-pyridinyl]quinoline
SMILESCC1(C)c2cc(-c3ccc(-c4cnc5ccccc5c4)nc3)ccc2-c2c1cc1ccc3c(-c4ccc(-c5cnc6ccccc6c5)nc4)ccc4ccc2c1c43
InChIInChI=1S/C53H34N4/c1-53(2)44-25-32(36-15-21-48(54-27-36)38-23-33-7-3-5-9-46(33)56-29-38)13-19-42(44)52-43-20-12-31-11-17-40(41-18-14-35(26-45(52)53)51(43)50(31)41)37-16-22-49(55-28-37)39-24-34-8-4-6-10-47(34)57-30-39/h3-30H,1-2H3
InChIKeySGDGXLHQIUBQKA-UHFFFAOYSA-N
XLogP13.44
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.88
LogP ≤ 513.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 3-[5-[9,9-dimethyl-6-(6-quinolin-3-yl-3-pyridinyl)-16-hexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaenyl]-2-pyridinyl]quinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[9,9-dimethyl-6-(6-quinolin-3-yl-3-pyridinyl)-16-hexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaenyl]-2-pyridinyl]quinoline?
The IUPAC name of 3-[5-[9,9-dimethyl-6-(6-quinolin-3-yl-3-pyridinyl)-16-hexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaenyl]-2-pyridinyl]quinoline (CID 58219925) is 3-[5-[9,9-dimethyl-6-(6-quinolin-3-yl-3-pyridinyl)-16-hexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaenyl]-2-pyridinyl]quinoline.
What is the SMILES notation for 3-[5-[9,9-dimethyl-6-(6-quinolin-3-yl-3-pyridinyl)-16-hexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaenyl]-2-pyridinyl]quinoline?
The canonical SMILES for 3-[5-[9,9-dimethyl-6-(6-quinolin-3-yl-3-pyridinyl)-16-hexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaenyl]-2-pyridinyl]quinoline is CC1(C)c2cc(-c3ccc(-c4cnc5ccccc5c4)nc3)ccc2-c2c1cc1ccc3c(-c4ccc(-c5cnc6ccccc6c5)nc4)ccc4ccc2c1c43.
What is the InChIKey of 3-[5-[9,9-dimethyl-6-(6-quinolin-3-yl-3-pyridinyl)-16-hexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaenyl]-2-pyridinyl]quinoline?
The InChIKey is SGDGXLHQIUBQKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H34N4/c1-53(2)44-25-32(36-15-21-48(54-27-36)38-23-33-7-3-5-9-46(33)56-29-38)13-19-42(44)52-43-20-12-31-11-17-40(41-18-14-35(26-45(52)53)51(43)50(31)41)37-16-22-49(55-28-37)39-24-34-8-4-6-10-47(34)57-30-39/h3-30H,1-2H3.
What are the key properties of 3-[5-[9,9-dimethyl-6-(6-quinolin-3-yl-3-pyridinyl)-16-hexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaenyl]-2-pyridinyl]quinoline?
3-[5-[9,9-dimethyl-6-(6-quinolin-3-yl-3-pyridinyl)-16-hexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaenyl]-2-pyridinyl]quinoline has a molecular weight of 726.88 g/mol, XLogP of 13.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[9,9-dimethyl-6-(6-quinolin-3-yl-3-pyridinyl)-16-hexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaenyl]-2-pyridinyl]quinoline is sourced from PubChem (CID 58219925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).