9-(4-bromophenyl)-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene;4-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-5,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene

C94H66BBrN6O2 — CID 158122002

IUPAC9-(4-bromophenyl)-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene;4-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-5,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
SMILESCC1(C)OB(c2cc3c(cn2)c2ccccc2n2c4ccccc4nc32)OC1(C)C.[2H]c1c([2H])c([2H])c(-c2c3ccccc3c(-c3ccc(-c4cc5c(cn4)c4ccccc4n4c6ccccc6nc54)cc3)c3ccccc23)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(-c2c3ccccc3c(-c3ccc(Br)cc3)c3ccccc23)c([2H])c1[2H]
InChIInChI=1S/C44H27N3.C26H17Br.C24H22BN3O2/c1-2-12-29(13-3-1)42-32-15-4-6-17-34(32)43(35-18-7-5-16-33(35)42)30-24-22-28(23-25-30)39-26-36-37(27-45-39)31-14-8-10-20-40(31)47-41-21-11-9-19-38(41)46-44(36)47;27-20-16-14-19(15-17-20)26-23-12-6-4-10-21(23)25(18-8-2-1-3-9-18)22-11-5-7-13-24(22)26;1-23(2)24(3,4)30-25(29-23)21-13-16-17(14-26-21)15-9-5-7-11-19(15)28-20-12-8-6-10-18(20)27-22(16)28/h1-27H;1-17H;5-14H,1-4H3/i1D,2D,3D,12D,13D;1D,2D,3D,8D,9D;
InChIKeyFRSHPQRIXBHJGZ-ORIVRWNUSA-N
MW1412.38 g/mol
LogP24.07
Rot. Bonds6

About 9-(4-bromophenyl)-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene;4-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-5,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene

9-(4-bromophenyl)-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene;4-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-5,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene (PubChem CID 158122002) has the molecular formula C94H66BBrN6O2 and a molecular weight of 1412.38 g/mol. Its IUPAC name is 9-(4-bromophenyl)-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene;4-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-5,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene.

Molecular Properties

Compound Name9-(4-bromophenyl)-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene;4-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-5,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
PubChem CID158122002
Molecular FormulaC94H66BBrN6O2
Molecular Weight1412.38 g/mol
Exact Mass1410.52
IUPAC Name9-(4-bromophenyl)-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene;4-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-5,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
SMILESCC1(C)OB(c2cc3c(cn2)c2ccccc2n2c4ccccc4nc32)OC1(C)C.[2H]c1c([2H])c([2H])c(-c2c3ccccc3c(-c3ccc(-c4cc5c(cn4)c4ccccc4n4c6ccccc6nc54)cc3)c3ccccc23)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(-c2c3ccccc3c(-c3ccc(Br)cc3)c3ccccc23)c([2H])c1[2H]
InChIInChI=1S/C44H27N3.C26H17Br.C24H22BN3O2/c1-2-12-29(13-3-1)42-32-15-4-6-17-34(32)43(35-18-7-5-16-33(35)42)30-24-22-28(23-25-30)39-26-36-37(27-45-39)31-14-8-10-20-40(31)47-41-21-11-9-19-38(41)46-44(36)47;27-20-16-14-19(15-17-20)26-23-12-6-4-10-21(23)25(18-8-2-1-3-9-18)22-11-5-7-13-24(22)26;1-23(2)24(3,4)30-25(29-23)21-13-16-17(14-26-21)15-9-5-7-11-19(15)28-20-12-8-6-10-18(20)27-22(16)28/h1-27H;1-17H;5-14H,1-4H3/i1D,2D,3D,12D,13D;1D,2D,3D,8D,9D;
InChIKeyFRSHPQRIXBHJGZ-ORIVRWNUSA-N
XLogP24.07
TPSA78.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms104
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001412.38
LogP ≤ 524.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 9-(4-bromophenyl)-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene;4-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-5,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene with MolForge

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Related Compounds

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CID 139192905
3-[3-[Fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-14,14-dimethyl-21-phenyl-3,5,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene
CID 140951409
13-[3-[Fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-5,5-dimethyl-12-phenyl-1,8-naphthyridino[2,3-a]carbazole
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10-[Fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-7,7-dimethyl-13-phenyl-12-pyridin-2-ylindolo[3,2-c]acridine
CID 140954502
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CID 140955748
8-[2-[3-Anthracen-1-yl-5-(3-quinolin-8-ylimidazo[4,5-b]pyridin-2-yl)phenyl]imidazo[4,5-b]pyridin-3-yl]quinoline
CID 20606863
8-[2-[3-Anthracen-2-yl-5-(3-quinolin-8-ylimidazo[4,5-b]pyridin-2-yl)phenyl]imidazo[4,5-b]pyridin-3-yl]quinoline
CID 23391329
8-[2-[3-Anthracen-9-yl-5-(3-quinolin-8-ylimidazo[4,5-b]pyridin-2-yl)phenyl]imidazo[4,5-b]pyridin-3-yl]quinoline
CID 23391331
8-[2-[3-Phenanthren-9-yl-5-(3-quinolin-8-ylimidazo[4,5-b]pyridin-2-yl)phenyl]imidazo[4,5-b]pyridin-3-yl]quinoline
CID 23391332
8-[2-[3-Bromo-5-(3-quinolin-8-ylimidazo[4,5-b]pyridin-2-yl)phenyl]imidazo[4,5-b]pyridin-3-yl]quinoline
CID 23391333
8-[2-[3-Pyren-1-yl-5-(3-quinolin-8-ylimidazo[4,5-b]pyridin-2-yl)phenyl]imidazo[4,5-b]pyridin-3-yl]quinoline
CID 23391336
8-[2-[3-Pyren-4-yl-5-(3-quinolin-8-ylimidazo[4,5-b]pyridin-2-yl)phenyl]imidazo[4,5-b]pyridin-3-yl]quinoline
CID 23391337

Frequently Asked Questions

What is the IUPAC name of 9-(4-bromophenyl)-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene;4-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-5,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?
The IUPAC name of 9-(4-bromophenyl)-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene;4-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-5,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene (CID 158122002) is 9-(4-bromophenyl)-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene;4-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-5,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene.
What is the SMILES notation for 9-(4-bromophenyl)-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene;4-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-5,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?
The canonical SMILES for 9-(4-bromophenyl)-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene;4-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-5,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene is CC1(C)OB(c2cc3c(cn2)c2ccccc2n2c4ccccc4nc32)OC1(C)C.[2H]c1c([2H])c([2H])c(-c2c3ccccc3c(-c3ccc(-c4cc5c(cn4)c4ccccc4n4c6ccccc6nc54)cc3)c3ccccc23)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(-c2c3ccccc3c(-c3ccc(Br)cc3)c3ccccc23)c([2H])c1[2H].
What is the InChIKey of 9-(4-bromophenyl)-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene;4-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-5,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?
The InChIKey is FRSHPQRIXBHJGZ-ORIVRWNUSA-N. The full InChI is InChI=1S/C44H27N3.C26H17Br.C24H22BN3O2/c1-2-12-29(13-3-1)42-32-15-4-6-17-34(32)43(35-18-7-5-16-33(35)42)30-24-22-28(23-25-30)39-26-36-37(27-45-39)31-14-8-10-20-40(31)47-41-21-11-9-19-38(41)46-44(36)47;27-20-16-14-19(15-17-20)26-23-12-6-4-10-21(23)25(18-8-2-1-3-9-18)22-11-5-7-13-24(22)26;1-23(2)24(3,4)30-25(29-23)21-13-16-17(14-26-21)15-9-5-7-11-19(15)28-20-12-8-6-10-18(20)27-22(16)28/h1-27H;1-17H;5-14H,1-4H3/i1D,2D,3D,12D,13D;1D,2D,3D,8D,9D;.
What are the key properties of 9-(4-bromophenyl)-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene;4-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-5,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?
9-(4-bromophenyl)-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene;4-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-5,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene has a molecular weight of 1412.38 g/mol, XLogP of 24.07, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-bromophenyl)-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene;4-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-5,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene is sourced from PubChem (CID 158122002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).