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

C46H26BN — CID 167377512

IUPAC12-(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
SMILESc1ccc(-c2c3ccccc3c(B3c4ccc5cccc6c5c4N4c5c-6cccc5-c5cccc6ccc3c4c56)c3ccccc23)cc1
InChIInChI=1S/C46H26BN/c1-2-11-27(12-3-1)40-30-15-4-6-17-34(30)43(35-18-7-5-16-31(35)40)47-38-25-23-28-13-8-19-32-36-21-10-22-37-33-20-9-14-29-24-26-39(47)46(42(29)33)48(44(36)37)45(38)41(28)32/h1-26H
InChIKeyXMGGPKMQVKCSIB-UHFFFAOYSA-N
MW603.53 g/mol
LogP10.23
Rot. Bonds2

About 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

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 (PubChem CID 167377512) has the molecular formula C46H26BN and a molecular weight of 603.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name12-(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
PubChem CID167377512
Molecular FormulaC46H26BN
Molecular Weight603.53 g/mol
Exact Mass603.22
IUPAC Name12-(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
SMILESc1ccc(-c2c3ccccc3c(B3c4ccc5cccc6c5c4N4c5c-6cccc5-c5cccc6ccc3c4c56)c3ccccc23)cc1
InChIInChI=1S/C46H26BN/c1-2-11-27(12-3-1)40-30-15-4-6-17-34(30)43(35-18-7-5-16-31(35)40)47-38-25-23-28-13-8-19-32-36-21-10-22-37-33-20-9-14-29-24-26-39(47)46(42(29)33)48(44(36)37)45(38)41(28)32/h1-26H
InChIKeyXMGGPKMQVKCSIB-UHFFFAOYSA-N
XLogP10.23
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.53
LogP ≤ 510.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

9-[4-(8-naphthalen-1-ylnaphthalen-1-yl)naphthalen-1-yl]-10-phenylanthracene
CID 123260726
1-[2-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]pyrene
CID 164706329
6-(9,10-diphenylanthracen-1-yl)-7,12-diphenylbenzo[k]fluoranthene
CID 58535115
4-[10-(4-phenylphenyl)anthracen-9-yl]pyrene
CID 58672227
23-[4-(10-phenylanthracen-9-yl)phenyl]-23-azahexacyclo[12.7.1.16,9.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8(13),9,11,14,16,18(22),19-undecaene
CID 155429764
anthracene;chrysene;9,10-diphenylanthracene;naphthalene;pyrene
CID 174820118
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
7,12-diphenyl-6-[4-(10-phenylanthracen-9-yl)phenyl]benzo[k]fluoranthene
CID 58535128
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
tetrakis(7,12-diphenylbenzo[k]fluoranthene);ethane;methane
CID 160764907
23-[3-(10-phenylanthracen-9-yl)phenyl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene
CID 158340631
11-tert-butyl-3,10,12,19-tetradeuterio-8,14-bis[2,6-di(phenanthren-4-yl)phenyl]-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 176650501

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2c3ccccc3c(B3c4ccc5cccc6c5c4N4c5c-6cccc5-c5cccc6ccc3c4c56)c3ccccc23)cc1.
What is the InChIKey of 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?
The InChIKey is XMGGPKMQVKCSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26BN/c1-2-11-27(12-3-1)40-30-15-4-6-17-34(30)43(35-18-7-5-16-31(35)40)47-38-25-23-28-13-8-19-32-36-21-10-22-37-33-20-9-14-29-24-26-39(47)46(42(29)33)48(44(36)37)45(38)41(28)32/h1-26H.
What are the key properties of 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?
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 has a molecular weight of 603.53 g/mol, XLogP of 10.23, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167377512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).