1,23-diazaoctacyclo[18.10.2.12,6.011,16.017,31.024,32.025,30.010,33]tritriaconta-2,4,6(33),7,9,11,13,15,17(31),18,20(32),21,23,25,27,29-hexadecaene

C31H18N2 — CID 170236372

IUPAC1,23-diazaoctacyclo[18.10.2.12,6.011,16.017,31.024,32.025,30.010,33]tritriaconta-2,4,6(33),7,9,11,13,15,17(31),18,20(32),21,23,25,27,29-hexadecaene
SMILESc1ccc2c(c1)-c1ccc3ccnc4c3c1N(c1ccccc1-4)c1cccc3cccc-2c13
InChIInChI=1S/C31H18N2/c1-2-10-22-21(9-1)23-12-5-7-19-8-6-14-27(28(19)23)33-26-13-4-3-11-25(26)30-29-20(17-18-32-30)15-16-24(22)31(29)33/h1-18H
InChIKeyPQNKFZSVRBXUKC-UHFFFAOYSA-N
MW418.50 g/mol
LogP8.49
Rot. Bonds

About 1,23-diazaoctacyclo[18.10.2.12,6.011,16.017,31.024,32.025,30.010,33]tritriaconta-2,4,6(33),7,9,11,13,15,17(31),18,20(32),21,23,25,27,29-hexadecaene

1,23-diazaoctacyclo[18.10.2.12,6.011,16.017,31.024,32.025,30.010,33]tritriaconta-2,4,6(33),7,9,11,13,15,17(31),18,20(32),21,23,25,27,29-hexadecaene (PubChem CID 170236372) has the molecular formula C31H18N2 and a molecular weight of 418.50 g/mol. Its IUPAC name is 1,23-diazaoctacyclo[18.10.2.12,6.011,16.017,31.024,32.025,30.010,33]tritriaconta-2,4,6(33),7,9,11,13,15,17(31),18,20(32),21,23,25,27,29-hexadecaene.

Molecular Properties

Compound Name1,23-diazaoctacyclo[18.10.2.12,6.011,16.017,31.024,32.025,30.010,33]tritriaconta-2,4,6(33),7,9,11,13,15,17(31),18,20(32),21,23,25,27,29-hexadecaene
PubChem CID170236372
Molecular FormulaC31H18N2
Molecular Weight418.50 g/mol
Exact Mass418.15
IUPAC Name1,23-diazaoctacyclo[18.10.2.12,6.011,16.017,31.024,32.025,30.010,33]tritriaconta-2,4,6(33),7,9,11,13,15,17(31),18,20(32),21,23,25,27,29-hexadecaene
SMILESc1ccc2c(c1)-c1ccc3ccnc4c3c1N(c1ccccc1-4)c1cccc3cccc-2c13
InChIInChI=1S/C31H18N2/c1-2-10-22-21(9-1)23-12-5-7-19-8-6-14-27(28(19)23)33-26-13-4-3-11-25(26)30-29-20(17-18-32-30)15-16-24(22)31(29)33/h1-18H
InChIKeyPQNKFZSVRBXUKC-UHFFFAOYSA-N
XLogP8.49
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.50
LogP ≤ 58.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1,23-diazaoctacyclo[18.10.2.12,6.011,16.017,31.024,32.025,30.010,33]tritriaconta-2,4,6(33),7,9,11,13,15,17(31),18,20(32),21,23,25,27,29-hexadecaene with MolForge

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Related Compounds

20,28-diazaoctacyclo[15.11.1.02,15.03,12.04,9.05,28.021,29.022,27]nonacosa-1,3(12),4(9),5,7,10,13,15,17(29),18,20,22,24,26-tetradecaene
CID 170236418
2-fluoranthen-3-yl-2,10,20-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene
CID 134604638
12-(4-pyridin-2-ylquinazolin-2-yl)-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene
CID 155788819
12-[2-(3-phenanthren-9-ylquinoxalin-2-yl)naphthalen-1-yl]-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene
CID 146214121
2-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-4-quinolin-8-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 155789153
2-[4-(12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)naphthalen-2-yl]-4-pyridin-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 155789094
spiro[16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene-8,9'-fluorene]
CID 59522731
fluoranthene
CID 139203734
12-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene
CID 155789233
1-[4-(4-fluoranthen-3-ylphenyl)phenyl]isoquinoline
CID 144968144
8-(2-methylsulfanylphenyl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 153305774
2-[4-(12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)naphthalen-2-yl]-4-pyridin-4-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 155788754

Frequently Asked Questions

What is the IUPAC name of 1,23-diazaoctacyclo[18.10.2.12,6.011,16.017,31.024,32.025,30.010,33]tritriaconta-2,4,6(33),7,9,11,13,15,17(31),18,20(32),21,23,25,27,29-hexadecaene?
The IUPAC name of 1,23-diazaoctacyclo[18.10.2.12,6.011,16.017,31.024,32.025,30.010,33]tritriaconta-2,4,6(33),7,9,11,13,15,17(31),18,20(32),21,23,25,27,29-hexadecaene (CID 170236372) is 1,23-diazaoctacyclo[18.10.2.12,6.011,16.017,31.024,32.025,30.010,33]tritriaconta-2,4,6(33),7,9,11,13,15,17(31),18,20(32),21,23,25,27,29-hexadecaene.
What is the SMILES notation for 1,23-diazaoctacyclo[18.10.2.12,6.011,16.017,31.024,32.025,30.010,33]tritriaconta-2,4,6(33),7,9,11,13,15,17(31),18,20(32),21,23,25,27,29-hexadecaene?
The canonical SMILES for 1,23-diazaoctacyclo[18.10.2.12,6.011,16.017,31.024,32.025,30.010,33]tritriaconta-2,4,6(33),7,9,11,13,15,17(31),18,20(32),21,23,25,27,29-hexadecaene is c1ccc2c(c1)-c1ccc3ccnc4c3c1N(c1ccccc1-4)c1cccc3cccc-2c13.
What is the InChIKey of 1,23-diazaoctacyclo[18.10.2.12,6.011,16.017,31.024,32.025,30.010,33]tritriaconta-2,4,6(33),7,9,11,13,15,17(31),18,20(32),21,23,25,27,29-hexadecaene?
The InChIKey is PQNKFZSVRBXUKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H18N2/c1-2-10-22-21(9-1)23-12-5-7-19-8-6-14-27(28(19)23)33-26-13-4-3-11-25(26)30-29-20(17-18-32-30)15-16-24(22)31(29)33/h1-18H.
What are the key properties of 1,23-diazaoctacyclo[18.10.2.12,6.011,16.017,31.024,32.025,30.010,33]tritriaconta-2,4,6(33),7,9,11,13,15,17(31),18,20(32),21,23,25,27,29-hexadecaene?
1,23-diazaoctacyclo[18.10.2.12,6.011,16.017,31.024,32.025,30.010,33]tritriaconta-2,4,6(33),7,9,11,13,15,17(31),18,20(32),21,23,25,27,29-hexadecaene has a molecular weight of 418.50 g/mol, XLogP of 8.49, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,23-diazaoctacyclo[18.10.2.12,6.011,16.017,31.024,32.025,30.010,33]tritriaconta-2,4,6(33),7,9,11,13,15,17(31),18,20(32),21,23,25,27,29-hexadecaene is sourced from PubChem (CID 170236372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).