8-cyclohexa-1,3-dien-1-yl-16-phenyl-7,9,15,17-tetraza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10,12,14(23),16,18,20,22(24)-undecaene

C32H21BN4 — CID 175635989

IUPAC8-cyclohexa-1,3-dien-1-yl-16-phenyl-7,9,15,17-tetraza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10,12,14(23),16,18,20,22(24)-undecaene
SMILESC1=CCCC(c2nc3cccc4c3n2-c2cccc3c2B4c2cccc4nc(-c5ccccc5)n-3c24)=C1
InChIInChI=1S/C32H21BN4/c1-3-10-20(11-4-1)31-34-24-16-7-14-22-29(24)36(31)26-18-9-19-27-28(26)33(22)23-15-8-17-25-30(23)37(27)32(35-25)21-12-5-2-6-13-21/h1-5,7-12,14-19H,6,13H2
InChIKeyPXNAGDDWOKQCTI-UHFFFAOYSA-N
MW472.36 g/mol
LogP4.91
Rot. Bonds2

About 8-cyclohexa-1,3-dien-1-yl-16-phenyl-7,9,15,17-tetraza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10,12,14(23),16,18,20,22(24)-undecaene

8-cyclohexa-1,3-dien-1-yl-16-phenyl-7,9,15,17-tetraza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10,12,14(23),16,18,20,22(24)-undecaene (PubChem CID 175635989) has the molecular formula C32H21BN4 and a molecular weight of 472.36 g/mol. Its IUPAC name is 8-cyclohexa-1,3-dien-1-yl-16-phenyl-7,9,15,17-tetraza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10,12,14(23),16,18,20,22(24)-undecaene.

Molecular Properties

Compound Name8-cyclohexa-1,3-dien-1-yl-16-phenyl-7,9,15,17-tetraza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10,12,14(23),16,18,20,22(24)-undecaene
PubChem CID175635989
Molecular FormulaC32H21BN4
Molecular Weight472.36 g/mol
Exact Mass472.19
IUPAC Name8-cyclohexa-1,3-dien-1-yl-16-phenyl-7,9,15,17-tetraza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10,12,14(23),16,18,20,22(24)-undecaene
SMILESC1=CCCC(c2nc3cccc4c3n2-c2cccc3c2B4c2cccc4nc(-c5ccccc5)n-3c24)=C1
InChIInChI=1S/C32H21BN4/c1-3-10-20(11-4-1)31-34-24-16-7-14-22-29(24)36(31)26-18-9-19-27-28(26)33(22)23-15-8-17-25-30(23)37(27)32(35-25)21-12-5-2-6-13-21/h1-5,7-12,14-19H,6,13H2
InChIKeyPXNAGDDWOKQCTI-UHFFFAOYSA-N
XLogP4.91
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.36
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 8-cyclohexa-1,3-dien-1-yl-16-phenyl-7,9,15,17-tetraza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10,12,14(23),16,18,20,22(24)-undecaene with MolForge

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Related Compounds

8,16-bis(2,4,6-trimethylphenyl)-7,9,15,17-tetraza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10(23),11,13,16,18,20,22(24)-undecaene
CID 155714731
10,29-diphenyl-9,11,28,30-tetraza-2-boradecacyclo[19.10.1.112,16.02,14.03,8.04,30.09,13.015,20.025,32.027,31]tritriaconta-1(32),3,5,7,10,12,14,16(33),17,19,21,23,25,27(31),28-pentadecaene
CID 156854953
15-N,15-N,25-N,25-N,12,22,29-heptakis-phenyl-18-oxa-12,22,28,30-tetraza-1,5-diboradecacyclo[21.12.1.15,13.128,31.02,21.04,19.06,11.027,36.017,38.035,37]octatriaconta-2,4(19),6,8,10,13(38),14,16,20,23,25,27(36),29,31,33,35(37)-hexadecaene-15,25-diamine
CID 163705016
1-cyclohexa-1,3-dien-1-yl-4-phenylbenzene
CID 123265998
7,14,16,22,24,31-hexaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.08,13.017,37.023,31.025,30.016,39.036,38]nonatriaconta-2(39),3,5,8,10,12,14,17(37),18,20,23,25,27,29,32,34,36(38)-heptadecaene
CID 177109471
6-[3-(2-cyclohexa-1,3-dien-1-ylbenzimidazol-1-yl)phenyl]-2-phenyl-4,5-dihydro-[1,3]oxazolo[4,5-c]carbazole
CID 134390553
8-phenyl-15-[4-(4-phenylphenyl)phenyl]-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene
CID 135242455
14-cyclohexa-1,3-dien-1-yl-4-phenyl-8-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene
CID 163710189
15-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene
CID 139516524
2-[4-[9,10-bis(3,5-diphenylphenyl)anthracen-2-yl]phenyl]-1-cyclohexa-1,3-dien-1-ylbenzimidazole
CID 149340747
12,30-diphenyl-19,23-dioxa-11,13,29,31-tetraza-1,5-diboraundecacyclo[22.12.1.15,14.16,10.129,32.02,22.04,20.028,37.013,40.018,39.036,38]tetraconta-2(22),3,6(40),7,9,11,14(39),15,17,20,24,26,28(37),30,32,34,36(38)-heptadecaene;12,30-diphenyl-19,23-dithia-11,13,29,31-tetraza-1,5-diboraundecacyclo[22.12.1.15,14.16,10.129,32.02,22.04,20.028,37.013,40.018,39.036,38]tetraconta-2(22),3,6(40),7,9,11,14(39),15,17,20,24,26,28(37),30,32,34,36(38)-heptadecaene;16-N,16-N,26-N,26-N,12,23,30-heptakis-phenyl-19-oxa-11,13,23,29,31-pentaza-1,5-diboraundecacyclo[22.12.1.15,14.16,10.129,32.02,22.04,20.028,37.013,40.018,39.036,38]tetraconta-2,4(20),6(40),7,9,11,14(39),15,17,21,24,26,28(37),30,32,34,36(38)-heptadecaene-16,26-diamine;16-N,16-N,26-N,26-N,12,30-hexakis-phenyl-19,23-dioxa-11,13,29,31-tetraza-1,5-diboraundecacyclo[22.12.1.15,14.16,10.129,32.02,22.04,20.028,37.013,40.018,39.036,38]tetraconta-2(22),3,6(40),7,9,11,14(39),15,17,20,24,26,28(37),30,32,34,36(38)-heptadecaene-16,26-diamine;16-N,16-N,26-N,26-N,12,30-hexakis-phenyl-19,23-dithia-11,13,29,31-tetraza-1,5-diboraundecacyclo[22.12.1.15,14.16,10.129,32.02,22.04,20.028,37.013,40.018,39.036,38]tetraconta-2(22),3,6(40),7,9,11,14(39),15,17,20,24,26,28(37),30,32,34,36(38)-heptadecaene-16,26-diamine
CID 163705674
N-[4-[4-[4-[4-(4-cyclohexa-1,3-dien-1-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]anilino]phenyl]phenyl]phenyl]-4-phenyl-N-[4-(4-phenylphenyl)phenyl]aniline
CID 145063466

Frequently Asked Questions

What is the IUPAC name of 8-cyclohexa-1,3-dien-1-yl-16-phenyl-7,9,15,17-tetraza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10,12,14(23),16,18,20,22(24)-undecaene?
The IUPAC name of 8-cyclohexa-1,3-dien-1-yl-16-phenyl-7,9,15,17-tetraza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10,12,14(23),16,18,20,22(24)-undecaene (CID 175635989) is 8-cyclohexa-1,3-dien-1-yl-16-phenyl-7,9,15,17-tetraza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10,12,14(23),16,18,20,22(24)-undecaene.
What is the SMILES notation for 8-cyclohexa-1,3-dien-1-yl-16-phenyl-7,9,15,17-tetraza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10,12,14(23),16,18,20,22(24)-undecaene?
The canonical SMILES for 8-cyclohexa-1,3-dien-1-yl-16-phenyl-7,9,15,17-tetraza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10,12,14(23),16,18,20,22(24)-undecaene is C1=CCCC(c2nc3cccc4c3n2-c2cccc3c2B4c2cccc4nc(-c5ccccc5)n-3c24)=C1.
What is the InChIKey of 8-cyclohexa-1,3-dien-1-yl-16-phenyl-7,9,15,17-tetraza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10,12,14(23),16,18,20,22(24)-undecaene?
The InChIKey is PXNAGDDWOKQCTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21BN4/c1-3-10-20(11-4-1)31-34-24-16-7-14-22-29(24)36(31)26-18-9-19-27-28(26)33(22)23-15-8-17-25-30(23)37(27)32(35-25)21-12-5-2-6-13-21/h1-5,7-12,14-19H,6,13H2.
What are the key properties of 8-cyclohexa-1,3-dien-1-yl-16-phenyl-7,9,15,17-tetraza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10,12,14(23),16,18,20,22(24)-undecaene?
8-cyclohexa-1,3-dien-1-yl-16-phenyl-7,9,15,17-tetraza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10,12,14(23),16,18,20,22(24)-undecaene has a molecular weight of 472.36 g/mol, XLogP of 4.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclohexa-1,3-dien-1-yl-16-phenyl-7,9,15,17-tetraza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10,12,14(23),16,18,20,22(24)-undecaene is sourced from PubChem (CID 175635989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).