3-(10-phenylanthracen-9-yl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene

C30H21BN2 — CID 163323292

IUPAC3-(10-phenylanthracen-9-yl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene
SMILESc1ccc(-c2c3ccccc3c(B3Nc4cccc5cccc(c45)N3)c3ccccc23)cc1
InChIInChI=1S/C30H21BN2/c1-2-10-20(11-3-1)28-22-14-4-6-16-24(22)30(25-17-7-5-15-23(25)28)31-32-26-18-8-12-21-13-9-19-27(33-31)29(21)26/h1-19,32-33H
InChIKeyVTZDUFFOOIWCAJ-UHFFFAOYSA-N
MW420.32 g/mol
LogP7.05
Rot. Bonds2

About 3-(10-phenylanthracen-9-yl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene

3-(10-phenylanthracen-9-yl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene (PubChem CID 163323292) has the molecular formula C30H21BN2 and a molecular weight of 420.32 g/mol. Its IUPAC name is 3-(10-phenylanthracen-9-yl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene.

Molecular Properties

Compound Name3-(10-phenylanthracen-9-yl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene
PubChem CID163323292
Molecular FormulaC30H21BN2
Molecular Weight420.32 g/mol
Exact Mass420.18
IUPAC Name3-(10-phenylanthracen-9-yl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene
SMILESc1ccc(-c2c3ccccc3c(B3Nc4cccc5cccc(c45)N3)c3ccccc23)cc1
InChIInChI=1S/C30H21BN2/c1-2-10-20(11-3-1)28-22-14-4-6-16-24(22)30(25-17-7-5-15-23(25)28)31-32-26-18-8-12-21-13-9-19-27(33-31)29(21)26/h1-19,32-33H
InChIKeyVTZDUFFOOIWCAJ-UHFFFAOYSA-N
XLogP7.05
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.32
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

8-phenylhexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-1(23),2,4,6,8,10,12,14,16,18(24),19,21-dodecaene
CID 59642385
CID 102085627
CID 102085627
4-(10-phenylanthracen-9-yl)heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaene
CID 167412900
5,12-diphenyltetracene;5,6,11,12-tetraphenyltetracene
CID 160818251
9-(3-anthracen-9-ylphenyl)-10-phenylanthracene
CID 58321138
3,19-diphenyloctacyclo[19.7.1.17,11.02,20.04,18.06,16.025,29.015,30]triaconta-1(28),2,4(18),5,7,9,11(30),12,14,16,19,21,23,25(29),26-pentadecaene
CID 22639653
17,24-diphenylnonacyclo[24.12.0.02,15.03,12.04,9.016,25.018,23.029,38.032,37]octatriaconta-1(26),2(15),3(12),4,6,8,10,13,16,18,20,22,24,27,29(38),30,32,34,36-nonadecaene
CID 164754288
9-[4-(8-naphthalen-1-ylnaphthalen-1-yl)naphthalen-1-yl]-10-phenylanthracene
CID 123260726
anthracene;chrysene;9,10-diphenylanthracene;naphthalene;pyrene
CID 174820118
12-(10-phenylanthracen-9-yl)-1-aza-12-boraoctacyclo[14.10.2.02,11.03,8.04,25.013,27.020,28.021,26]octacosa-2(11),3(8),4,6,9,13(27),14,16(28),17,19,21,23,25-tridecaene
CID 167377512
9-(4-naphthalen-1-ylphenyl)-10-(8-phenylnaphthalen-1-yl)anthracene
CID 123676833
4-[4-(10-phenylanthracen-9-yl)phenyl]heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaene
CID 167412773

Frequently Asked Questions

What is the IUPAC name of 3-(10-phenylanthracen-9-yl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene?
The IUPAC name of 3-(10-phenylanthracen-9-yl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene (CID 163323292) is 3-(10-phenylanthracen-9-yl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene.
What is the SMILES notation for 3-(10-phenylanthracen-9-yl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene?
The canonical SMILES for 3-(10-phenylanthracen-9-yl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene is c1ccc(-c2c3ccccc3c(B3Nc4cccc5cccc(c45)N3)c3ccccc23)cc1.
What is the InChIKey of 3-(10-phenylanthracen-9-yl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene?
The InChIKey is VTZDUFFOOIWCAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21BN2/c1-2-10-20(11-3-1)28-22-14-4-6-16-24(22)30(25-17-7-5-15-23(25)28)31-32-26-18-8-12-21-13-9-19-27(33-31)29(21)26/h1-19,32-33H.
What are the key properties of 3-(10-phenylanthracen-9-yl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene?
3-(10-phenylanthracen-9-yl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene has a molecular weight of 420.32 g/mol, XLogP of 7.05, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(10-phenylanthracen-9-yl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene is sourced from PubChem (CID 163323292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).