5-(4-tert-butyl-2-pyridinyl)-12-azahexacyclo[10.10.1.02,11.03,8.013,18.019,23]tricosa-1(22),2(11),3(8),4,6,9,13,15,17,19(23),20-undecaene

C31H24N2 — CID 168733977

IUPAC5-(4-tert-butyl-2-pyridinyl)-12-azahexacyclo[10.10.1.02,11.03,8.013,18.019,23]tricosa-1(22),2(11),3(8),4,6,9,13,15,17,19(23),20-undecaene
SMILESCC(C)(C)c1ccnc(-c2ccc3ccc4c(c3c2)c2cccc3c5ccccc5n4c32)c1
InChIInChI=1S/C31H24N2/c1-31(2,3)21-15-16-32-26(18-21)20-12-11-19-13-14-28-29(25(19)17-20)24-9-6-8-23-22-7-4-5-10-27(22)33(28)30(23)24/h4-18H,1-3H3
InChIKeyZUBCUQMMJWOVSU-UHFFFAOYSA-N
MW424.55 g/mol
LogP8.35
Rot. Bonds1

About 5-(4-tert-butyl-2-pyridinyl)-12-azahexacyclo[10.10.1.02,11.03,8.013,18.019,23]tricosa-1(22),2(11),3(8),4,6,9,13,15,17,19(23),20-undecaene

5-(4-tert-butyl-2-pyridinyl)-12-azahexacyclo[10.10.1.02,11.03,8.013,18.019,23]tricosa-1(22),2(11),3(8),4,6,9,13,15,17,19(23),20-undecaene (PubChem CID 168733977) has the molecular formula C31H24N2 and a molecular weight of 424.55 g/mol. Its IUPAC name is 5-(4-tert-butyl-2-pyridinyl)-12-azahexacyclo[10.10.1.02,11.03,8.013,18.019,23]tricosa-1(22),2(11),3(8),4,6,9,13,15,17,19(23),20-undecaene.

Molecular Properties

Compound Name5-(4-tert-butyl-2-pyridinyl)-12-azahexacyclo[10.10.1.02,11.03,8.013,18.019,23]tricosa-1(22),2(11),3(8),4,6,9,13,15,17,19(23),20-undecaene
PubChem CID168733977
Molecular FormulaC31H24N2
Molecular Weight424.55 g/mol
Exact Mass424.19
IUPAC Name5-(4-tert-butyl-2-pyridinyl)-12-azahexacyclo[10.10.1.02,11.03,8.013,18.019,23]tricosa-1(22),2(11),3(8),4,6,9,13,15,17,19(23),20-undecaene
SMILESCC(C)(C)c1ccnc(-c2ccc3ccc4c(c3c2)c2cccc3c5ccccc5n4c32)c1
InChIInChI=1S/C31H24N2/c1-31(2,3)21-15-16-32-26(18-21)20-12-11-19-13-14-28-29(25(19)17-20)24-9-6-8-23-22-7-4-5-10-27(22)33(28)30(23)24/h4-18H,1-3H3
InChIKeyZUBCUQMMJWOVSU-UHFFFAOYSA-N
XLogP8.35
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.55
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5-(4-tert-butyl-2-pyridinyl)-12-azahexacyclo[10.10.1.02,11.03,8.013,18.019,23]tricosa-1(22),2(11),3(8),4,6,9,13,15,17,19(23),20-undecaene with MolForge

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Related Compounds

19-(4-tert-butyl-2-pyridinyl)-10-oxa-15-azaheptacyclo[13.10.1.02,14.03,11.04,9.016,21.022,26]hexacosa-1(25),2(14),3(11),4,6,8,12,16(21),17,19,22(26),23-dodecaene
CID 164803201
17,24-diazadecacyclo[22.10.1.16,10.02,23.03,20.05,18.011,16.025,30.031,35.017,36]hexatriaconta-1(34),2(23),3,5(18),6,8,10(36),11,13,15,19,21,25,27,29,31(35),32-heptadecaene
CID 176726685
21-pyridin-2-yl-12-azahexacyclo[10.10.1.02,11.03,8.013,18.019,23]tricosa-1(22),2(11),3,5,7,9,13,15,17,19(23),20-undecaene
CID 177095574
18-tert-butyl-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12(23),13,15(22),16(21),17,19-undecaene
CID 169015236
16-(3-phenylphenyl)-12-azahexacyclo[10.10.1.02,11.03,8.013,18.019,23]tricosa-1(22),2(11),3,5,7,9,13(18),14,16,19(23),20-undecaene
CID 148871817
7,24-diazadecacyclo[22.10.1.17,14.02,23.03,20.06,19.08,13.025,30.031,35.018,36]hexatriaconta-1(34),2(23),3(20),4,6(19),8,10,12,14(36),15,17,21,25,27,29,31(35),32-heptadecaene
CID 138506886
4-tert-butyl-2-[4-[7-(4-tert-butyl-2-pyridinyl)naphthalen-1-yl]naphthalen-2-yl]pyridine
CID 155643269
5-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-6-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 166737595
19-(4-methyl-2-pyridinyl)-10-thia-15-azaheptacyclo[13.10.1.02,14.03,11.04,9.016,21.022,26]hexacosa-1(25),2(14),3(11),4,6,8,12,16(21),17,19,22(26),23-dodecaene
CID 164803136
CID 174061636
CID 174061636
19,28-diazaundecacyclo[26.10.1.18,12.02,27.03,24.06,23.07,20.013,18.029,34.035,39.019,40]tetraconta-1(38),2(27),3(24),4,6(23),7(20),8,10,12(40),13,15,17,21,25,29,31,33,35(39),36-nonadecaene
CID 138507041
7-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-6,20-diazaoctacyclo[18.10.1.02,19.04,17.05,10.011,16.021,26.027,31]hentriaconta-1(30),2(19),3,5(10),6,8,11,13,15,17,21,23,25,27(31),28-pentadecaen-3-ol
CID 177294038

Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butyl-2-pyridinyl)-12-azahexacyclo[10.10.1.02,11.03,8.013,18.019,23]tricosa-1(22),2(11),3(8),4,6,9,13,15,17,19(23),20-undecaene?
The IUPAC name of 5-(4-tert-butyl-2-pyridinyl)-12-azahexacyclo[10.10.1.02,11.03,8.013,18.019,23]tricosa-1(22),2(11),3(8),4,6,9,13,15,17,19(23),20-undecaene (CID 168733977) is 5-(4-tert-butyl-2-pyridinyl)-12-azahexacyclo[10.10.1.02,11.03,8.013,18.019,23]tricosa-1(22),2(11),3(8),4,6,9,13,15,17,19(23),20-undecaene.
What is the SMILES notation for 5-(4-tert-butyl-2-pyridinyl)-12-azahexacyclo[10.10.1.02,11.03,8.013,18.019,23]tricosa-1(22),2(11),3(8),4,6,9,13,15,17,19(23),20-undecaene?
The canonical SMILES for 5-(4-tert-butyl-2-pyridinyl)-12-azahexacyclo[10.10.1.02,11.03,8.013,18.019,23]tricosa-1(22),2(11),3(8),4,6,9,13,15,17,19(23),20-undecaene is CC(C)(C)c1ccnc(-c2ccc3ccc4c(c3c2)c2cccc3c5ccccc5n4c32)c1.
What is the InChIKey of 5-(4-tert-butyl-2-pyridinyl)-12-azahexacyclo[10.10.1.02,11.03,8.013,18.019,23]tricosa-1(22),2(11),3(8),4,6,9,13,15,17,19(23),20-undecaene?
The InChIKey is ZUBCUQMMJWOVSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N2/c1-31(2,3)21-15-16-32-26(18-21)20-12-11-19-13-14-28-29(25(19)17-20)24-9-6-8-23-22-7-4-5-10-27(22)33(28)30(23)24/h4-18H,1-3H3.
What are the key properties of 5-(4-tert-butyl-2-pyridinyl)-12-azahexacyclo[10.10.1.02,11.03,8.013,18.019,23]tricosa-1(22),2(11),3(8),4,6,9,13,15,17,19(23),20-undecaene?
5-(4-tert-butyl-2-pyridinyl)-12-azahexacyclo[10.10.1.02,11.03,8.013,18.019,23]tricosa-1(22),2(11),3(8),4,6,9,13,15,17,19(23),20-undecaene has a molecular weight of 424.55 g/mol, XLogP of 8.35, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butyl-2-pyridinyl)-12-azahexacyclo[10.10.1.02,11.03,8.013,18.019,23]tricosa-1(22),2(11),3(8),4,6,9,13,15,17,19(23),20-undecaene is sourced from PubChem (CID 168733977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).