2-(17-tert-butyl-9-methyl-6-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)quinoline

C37H29N — CID 91502076

IUPAC2-(17-tert-butyl-9-methyl-6-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)quinoline
SMILESCC1c2cc(-c3ccc4ccccc4n3)ccc2-c2c1cc1ccc3cc(C(C)(C)C)cc4ccc2c1c34
InChIInChI=1S/C37H29N/c1-21-30-19-23(33-16-13-22-7-5-6-8-32(22)38-33)11-14-28(30)36-29-15-12-25-18-27(37(2,3)4)17-24-9-10-26(20-31(21)36)35(29)34(24)25/h5-21H,1-4H3
InChIKeyZJNWONDMELMNRJ-UHFFFAOYSA-N
MW487.65 g/mol
LogP10.23
Rot. Bonds1

About 2-(17-tert-butyl-9-methyl-6-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)quinoline

2-(17-tert-butyl-9-methyl-6-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)quinoline (PubChem CID 91502076) has the molecular formula C37H29N and a molecular weight of 487.65 g/mol. Its IUPAC name is 2-(17-tert-butyl-9-methyl-6-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)quinoline.

Molecular Properties

Compound Name2-(17-tert-butyl-9-methyl-6-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)quinoline
PubChem CID91502076
Molecular FormulaC37H29N
Molecular Weight487.65 g/mol
Exact Mass487.23
IUPAC Name2-(17-tert-butyl-9-methyl-6-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)quinoline
SMILESCC1c2cc(-c3ccc4ccccc4n3)ccc2-c2c1cc1ccc3cc(C(C)(C)C)cc4ccc2c1c34
InChIInChI=1S/C37H29N/c1-21-30-19-23(33-16-13-22-7-5-6-8-32(22)38-33)11-14-28(30)36-29-15-12-25-18-27(37(2,3)4)17-24-9-10-26(20-31(21)36)35(29)34(24)25/h5-21H,1-4H3
InChIKeyZJNWONDMELMNRJ-UHFFFAOYSA-N
XLogP10.23
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.65
LogP ≤ 510.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(17-tert-butyl-9-methyl-6-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)quinoline with MolForge

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Related Compounds

2-[4-[7-tert-butyl-3-(4-pyridin-2-ylphenyl)pyren-1-yl]phenyl]quinoline
CID 58029011
2-[3-(3-tert-butylphenyl)-4-[3-[2-(3-tert-butylphenyl)-4-quinolin-2-ylphenyl]-2-(3,5-dimethylphenyl)phenyl]phenyl]quinoline
CID 153422771
2-(3-tert-butyl-5-methylphenyl)quinoline
CID 146511822
1-[3,5-bis(7-tert-butylpyren-1-yl)phenyl]-7-tert-butylpyrene;1-[3,5-di(pyren-1-yl)phenyl]pyrene;1-[4-(4-pyren-1-ylphenyl)phenyl]pyrene;1-(4-pyren-1-ylphenyl)pyrene
CID 160998212
2-(7-quinolin-2-ylnaphthalen-2-yl)quinoline
CID 176883836
17-tert-butyl-6-(9,9-dimethylfluoren-2-yl)-9,9-dimethylhexacyclo[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-undecaene
CID 58402162
2-[4-(7-tert-butyl-3-phenylpyren-1-yl)phenyl]-9-quinolin-3-yl-1,10-phenanthroline
CID 134167824
2-(3-tert-butyl-5-ethylphenyl)quinoline
CID 153463392
7-tert-butyl-1-(6-phenanthren-1-ylnaphthalen-2-yl)pyrene
CID 59629654
2-(17-tert-butyl-9,9-dimethyl-6-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)pyrimidine
CID 58402156
2,2'-bis(17-tert-butyl-9,9-dimethyl-6-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)-9,9'-spirobi[fluorene]
CID 170533763
2-[7,9,9-tris(trifluoromethyl)fluoren-2-yl]quinoline
CID 59859395

Frequently Asked Questions

What is the IUPAC name of 2-(17-tert-butyl-9-methyl-6-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)quinoline?
The IUPAC name of 2-(17-tert-butyl-9-methyl-6-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)quinoline (CID 91502076) is 2-(17-tert-butyl-9-methyl-6-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)quinoline.
What is the SMILES notation for 2-(17-tert-butyl-9-methyl-6-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)quinoline?
The canonical SMILES for 2-(17-tert-butyl-9-methyl-6-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)quinoline is CC1c2cc(-c3ccc4ccccc4n3)ccc2-c2c1cc1ccc3cc(C(C)(C)C)cc4ccc2c1c34.
What is the InChIKey of 2-(17-tert-butyl-9-methyl-6-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)quinoline?
The InChIKey is ZJNWONDMELMNRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H29N/c1-21-30-19-23(33-16-13-22-7-5-6-8-32(22)38-33)11-14-28(30)36-29-15-12-25-18-27(37(2,3)4)17-24-9-10-26(20-31(21)36)35(29)34(24)25/h5-21H,1-4H3.
What are the key properties of 2-(17-tert-butyl-9-methyl-6-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)quinoline?
2-(17-tert-butyl-9-methyl-6-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)quinoline has a molecular weight of 487.65 g/mol, XLogP of 10.23, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(17-tert-butyl-9-methyl-6-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)quinoline is sourced from PubChem (CID 91502076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).