4-[9,18-bis(4-tert-butylphenyl)-22-pyridin-4-yl-12-hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1,3(8),4,6,9,11,13,15,17(21),18,20(22)-undecaenyl]pyridine

C52H42N2 — CID 58738519

IUPAC4-[9,18-bis(4-tert-butylphenyl)-22-pyridin-4-yl-12-hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1,3(8),4,6,9,11,13,15,17(21),18,20(22)-undecaenyl]pyridine
SMILESCC(C)(C)c1ccc(-c2cc3c(-c4ccncc4)c4cccc5c(-c6ccc(C(C)(C)C)cc6)cc6c(-c7ccncc7)c7cccc2c7c3c6c54)cc1
InChIInChI=1S/C52H42N2/c1-51(2,3)35-17-13-31(14-18-35)41-29-43-45(33-21-25-53-26-22-33)40-12-8-10-38-42(32-15-19-36(20-16-32)52(4,5)6)30-44-46(34-23-27-54-28-24-34)39-11-7-9-37(41)47(39)49(43)50(44)48(38)40/h7-30H,1-6H3
InChIKeyAQYFLYJXONRCTD-UHFFFAOYSA-N
MW694.92 g/mol
LogP14.38
Rot. Bonds4

About 4-[9,18-bis(4-tert-butylphenyl)-22-pyridin-4-yl-12-hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1,3(8),4,6,9,11,13,15,17(21),18,20(22)-undecaenyl]pyridine

4-[9,18-bis(4-tert-butylphenyl)-22-pyridin-4-yl-12-hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1,3(8),4,6,9,11,13,15,17(21),18,20(22)-undecaenyl]pyridine (PubChem CID 58738519) has the molecular formula C52H42N2 and a molecular weight of 694.92 g/mol. Its IUPAC name is 4-[9,18-bis(4-tert-butylphenyl)-22-pyridin-4-yl-12-hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1,3(8),4,6,9,11,13,15,17(21),18,20(22)-undecaenyl]pyridine.

Molecular Properties

Compound Name4-[9,18-bis(4-tert-butylphenyl)-22-pyridin-4-yl-12-hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1,3(8),4,6,9,11,13,15,17(21),18,20(22)-undecaenyl]pyridine
PubChem CID58738519
Molecular FormulaC52H42N2
Molecular Weight694.92 g/mol
Exact Mass694.33
IUPAC Name4-[9,18-bis(4-tert-butylphenyl)-22-pyridin-4-yl-12-hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1,3(8),4,6,9,11,13,15,17(21),18,20(22)-undecaenyl]pyridine
SMILESCC(C)(C)c1ccc(-c2cc3c(-c4ccncc4)c4cccc5c(-c6ccc(C(C)(C)C)cc6)cc6c(-c7ccncc7)c7cccc2c7c3c6c54)cc1
InChIInChI=1S/C52H42N2/c1-51(2,3)35-17-13-31(14-18-35)41-29-43-45(33-21-25-53-26-22-33)40-12-8-10-38-42(32-15-19-36(20-16-32)52(4,5)6)30-44-46(34-23-27-54-28-24-34)39-11-7-9-37(41)47(39)49(43)50(44)48(38)40/h7-30H,1-6H3
InChIKeyAQYFLYJXONRCTD-UHFFFAOYSA-N
XLogP14.38
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.92
LogP ≤ 514.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[9,18-bis(4-tert-butylphenyl)-22-pyridin-4-yl-12-hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1,3(8),4,6,9,11,13,15,17(21),18,20(22)-undecaenyl]pyridine with MolForge

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Related Compounds

9,12,18,22-tetraphenylhexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1,3(8),4,6,9,11,13,15,17(21),18,20(22)-undecaene
CID 58738515
4-[4-[2-tert-butyl-10-(4-pyridin-4-ylphenyl)anthracen-9-yl]phenyl]pyridine
CID 58568828
4-[7-[10-(4-tert-butylphenyl)anthracen-9-yl]naphthalen-2-yl]pyridine
CID 88554710
4-(3,7-ditert-butyl-5-pyridin-4-ylnaphthalen-1-yl)pyridine
CID 169050144
1,6-bis(4-tert-butylphenyl)-3,8-bis(4-naphthalen-1-ylphenyl)pyrene
CID 59391221
4-[10-[4-(4-chrysen-6-ylphenyl)phenyl]anthracen-9-yl]pyridine
CID 88868967
4-[7-tert-butyl-3-(4-dibenzofuran-4-ylphenyl)pyren-1-yl]pyridine
CID 58273596
11-tert-butyl-19-(4-tert-butylphenyl)-42-phenylpentadecacyclo[26.18.2.22,5.17,14.130,37.03,24.04,21.06,20.08,13.025,47.029,43.031,36.044,48.018,50.041,49]dopentaconta-1(46),2,4,6,8(13),9,11,14(50),15,17,19,21,23,25(47),26,28(48),29,31,33,35,37(49),38,40,42,44,51-hexacosaene
CID 153474165
1,8-dibromo-3,6-bis(4-tert-butylphenyl)pyrene
CID 132933834
6,32-ditert-butyl-17-(4-tert-butylphenyl)tridecacyclo[22.17.2.225,28.13,10.02,20.04,9.011,16.021,42.026,38.027,35.029,34.039,43.018,46]hexatetraconta-1(41),2,4(9),5,7,10(46),11,13,15,17,19,21(42),22,24(43),25,27,29(34),30,32,35,37,39,44-tricosaene
CID 153466628
5,6,11,12-tetrakis(4-tert-butylphenyl)tetracene
CID 22935008
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CID 123481845

Frequently Asked Questions

What is the IUPAC name of 4-[9,18-bis(4-tert-butylphenyl)-22-pyridin-4-yl-12-hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1,3(8),4,6,9,11,13,15,17(21),18,20(22)-undecaenyl]pyridine?
The IUPAC name of 4-[9,18-bis(4-tert-butylphenyl)-22-pyridin-4-yl-12-hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1,3(8),4,6,9,11,13,15,17(21),18,20(22)-undecaenyl]pyridine (CID 58738519) is 4-[9,18-bis(4-tert-butylphenyl)-22-pyridin-4-yl-12-hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1,3(8),4,6,9,11,13,15,17(21),18,20(22)-undecaenyl]pyridine.
What is the SMILES notation for 4-[9,18-bis(4-tert-butylphenyl)-22-pyridin-4-yl-12-hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1,3(8),4,6,9,11,13,15,17(21),18,20(22)-undecaenyl]pyridine?
The canonical SMILES for 4-[9,18-bis(4-tert-butylphenyl)-22-pyridin-4-yl-12-hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1,3(8),4,6,9,11,13,15,17(21),18,20(22)-undecaenyl]pyridine is CC(C)(C)c1ccc(-c2cc3c(-c4ccncc4)c4cccc5c(-c6ccc(C(C)(C)C)cc6)cc6c(-c7ccncc7)c7cccc2c7c3c6c54)cc1.
What is the InChIKey of 4-[9,18-bis(4-tert-butylphenyl)-22-pyridin-4-yl-12-hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1,3(8),4,6,9,11,13,15,17(21),18,20(22)-undecaenyl]pyridine?
The InChIKey is AQYFLYJXONRCTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H42N2/c1-51(2,3)35-17-13-31(14-18-35)41-29-43-45(33-21-25-53-26-22-33)40-12-8-10-38-42(32-15-19-36(20-16-32)52(4,5)6)30-44-46(34-23-27-54-28-24-34)39-11-7-9-37(41)47(39)49(43)50(44)48(38)40/h7-30H,1-6H3.
What are the key properties of 4-[9,18-bis(4-tert-butylphenyl)-22-pyridin-4-yl-12-hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1,3(8),4,6,9,11,13,15,17(21),18,20(22)-undecaenyl]pyridine?
4-[9,18-bis(4-tert-butylphenyl)-22-pyridin-4-yl-12-hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1,3(8),4,6,9,11,13,15,17(21),18,20(22)-undecaenyl]pyridine has a molecular weight of 694.92 g/mol, XLogP of 14.38, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9,18-bis(4-tert-butylphenyl)-22-pyridin-4-yl-12-hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1,3(8),4,6,9,11,13,15,17(21),18,20(22)-undecaenyl]pyridine is sourced from PubChem (CID 58738519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).