19-bromo-23-(9-phenylcarbazol-3-yl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;1,10-phenanthrolin-2-ylboronic acid;19-(1,10-phenanthrolin-2-yl)-23-(9-phenylcarbazol-3-yl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene

C108H66BBrN8O2 — CID 158773200

IUPAC19-bromo-23-(9-phenylcarbazol-3-yl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;1,10-phenanthrolin-2-ylboronic acid;19-(1,10-phenanthrolin-2-yl)-23-(9-phenylcarbazol-3-yl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene
SMILESBrc1ccc2c(c1)c1cc3c4ccccc4c4ccccc4c3cc1n2-c1ccc2c(c1)c1ccccc1n2-c1ccccc1.OB(O)c1ccc2ccc3cccnc3c2n1.c1ccc(-n2c3ccccc3c3cc(-n4c5ccc(-c6ccc7ccc8cccnc8c7n6)cc5c5cc6c7ccccc7c7ccccc7c6cc54)ccc32)cc1
InChIInChI=1S/C54H32N4.C42H25BrN2.C12H9BN2O2/c1-2-12-36(13-3-1)57-49-19-9-8-18-42(49)46-30-37(24-27-51(46)57)58-50-26-23-35(48-25-22-34-21-20-33-11-10-28-55-53(33)54(34)56-48)29-45(50)47-31-43-40-16-6-4-14-38(40)39-15-5-7-17-41(39)44(43)32-52(47)58;43-26-18-20-40-36(22-26)38-24-34-31-14-6-4-12-29(31)30-13-5-7-15-32(30)35(34)25-42(38)45(40)28-19-21-41-37(23-28)33-16-8-9-17-39(33)44(41)27-10-2-1-3-11-27;16-13(17)10-6-5-9-4-3-8-2-1-7-14-11(8)12(9)15-10/h1-32H;1-25H;1-7,16-17H
InChIKeyIQDGDYPONVINEX-UHFFFAOYSA-N
MW1598.49 g/mol
LogP26.67
Rot. Bonds6

About 19-bromo-23-(9-phenylcarbazol-3-yl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;1,10-phenanthrolin-2-ylboronic acid;19-(1,10-phenanthrolin-2-yl)-23-(9-phenylcarbazol-3-yl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene

19-bromo-23-(9-phenylcarbazol-3-yl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;1,10-phenanthrolin-2-ylboronic acid;19-(1,10-phenanthrolin-2-yl)-23-(9-phenylcarbazol-3-yl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene (PubChem CID 158773200) has the molecular formula C108H66BBrN8O2 and a molecular weight of 1598.49 g/mol. Its IUPAC name is 19-bromo-23-(9-phenylcarbazol-3-yl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;1,10-phenanthrolin-2-ylboronic acid;19-(1,10-phenanthrolin-2-yl)-23-(9-phenylcarbazol-3-yl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene.

Molecular Properties

Compound Name19-bromo-23-(9-phenylcarbazol-3-yl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;1,10-phenanthrolin-2-ylboronic acid;19-(1,10-phenanthrolin-2-yl)-23-(9-phenylcarbazol-3-yl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene
PubChem CID158773200
Molecular FormulaC108H66BBrN8O2
Molecular Weight1598.49 g/mol
Exact Mass1596.46
IUPAC Name19-bromo-23-(9-phenylcarbazol-3-yl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;1,10-phenanthrolin-2-ylboronic acid;19-(1,10-phenanthrolin-2-yl)-23-(9-phenylcarbazol-3-yl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene
SMILESBrc1ccc2c(c1)c1cc3c4ccccc4c4ccccc4c3cc1n2-c1ccc2c(c1)c1ccccc1n2-c1ccccc1.OB(O)c1ccc2ccc3cccnc3c2n1.c1ccc(-n2c3ccccc3c3cc(-n4c5ccc(-c6ccc7ccc8cccnc8c7n6)cc5c5cc6c7ccccc7c7ccccc7c6cc54)ccc32)cc1
InChIInChI=1S/C54H32N4.C42H25BrN2.C12H9BN2O2/c1-2-12-36(13-3-1)57-49-19-9-8-18-42(49)46-30-37(24-27-51(46)57)58-50-26-23-35(48-25-22-34-21-20-33-11-10-28-55-53(33)54(34)56-48)29-45(50)47-31-43-40-16-6-4-14-38(40)39-15-5-7-17-41(39)44(43)32-52(47)58;43-26-18-20-40-36(22-26)38-24-34-31-14-6-4-12-29(31)30-13-5-7-15-32(30)35(34)25-42(38)45(40)28-19-21-41-37(23-28)33-16-8-9-17-39(33)44(41)27-10-2-1-3-11-27;16-13(17)10-6-5-9-4-3-8-2-1-7-14-11(8)12(9)15-10/h1-32H;1-25H;1-7,16-17H
InChIKeyIQDGDYPONVINEX-UHFFFAOYSA-N
XLogP26.67
TPSA111.74 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms120
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001598.49
LogP ≤ 526.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 19-bromo-23-(9-phenylcarbazol-3-yl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;1,10-phenanthrolin-2-ylboronic acid;19-(1,10-phenanthrolin-2-yl)-23-(9-phenylcarbazol-3-yl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene with MolForge

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Related Compounds

3-[9-[6-[3,6-Bis(1,10-phenanthrolin-3-yl)carbazol-9-yl]-9-ethylcarbazol-3-yl]-6-(1,10-phenanthrolin-3-yl)carbazol-3-yl]-1,10-phenanthroline
CID 57591932
8,15-Bis(1,10-phenanthrolin-3-yl)-6,7,16,17-tetraphenyl-8,15-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaene
CID 58161127
5,17-Bis(1,10-phenanthrolin-3-yl)-3,4,15,16-tetraphenyl-5,17-diazahexacyclo[11.11.0.02,6.07,12.014,18.019,24]tetracosa-1(13),2(6),3,7,9,11,14(18),15,19,21,23-undecaene
CID 58454019
3,4,15,16-Tetramethyl-5,17-bis(1,10-phenanthrolin-3-yl)-5,17-diazahexacyclo[11.11.0.02,6.07,12.014,18.019,24]tetracosa-1(13),2(6),3,7,9,11,14(18),15,19,21,23-undecaene
CID 58454020
2-[2,6-Di(carbazol-9-yl)-10-(1,10-phenanthrolin-2-yl)anthracen-9-yl]-1,10-phenanthroline
CID 59219818
N-(4-carbazol-9-ylphenyl)-N-[4-[3-[4-(4-carbazol-9-yl-N-quinolin-8-ylanilino)phenyl]-6-naphthalen-2-ylquinoxalin-2-yl]phenyl]quinolin-8-amine
CID 59501039
N-[4-(3,6-dinaphthalen-2-ylcarbazol-9-yl)phenyl]-N-[4-[3-[4-[4-(3,6-dinaphthalen-2-ylcarbazol-9-yl)-N-quinolin-8-ylanilino]phenyl]quinoxalin-2-yl]phenyl]quinolin-8-amine
CID 59501040
N-(4-carbazol-9-ylphenyl)-N-[4-[3-[4-(4-carbazol-9-yl-N-quinolin-8-ylanilino)phenyl]-6-naphthalen-1-ylquinoxalin-2-yl]phenyl]quinolin-8-amine
CID 59501111
N-[4-(3-naphthalen-1-ylcarbazol-9-yl)phenyl]-N-[4-[3-[4-[4-(3-naphthalen-1-ylcarbazol-9-yl)-N-quinolin-8-ylanilino]phenyl]quinoxalin-2-yl]phenyl]quinolin-8-amine
CID 59501112
N-[4-(3,6-dinaphthalen-1-ylcarbazol-9-yl)phenyl]-N-[4-[3-[4-[4-(3,6-dinaphthalen-1-ylcarbazol-9-yl)-N-quinolin-8-ylanilino]phenyl]quinoxalin-2-yl]phenyl]quinolin-8-amine
CID 59501127
N-[4-(3-naphthalen-2-ylcarbazol-9-yl)phenyl]-N-[4-[3-[4-[4-(3-naphthalen-2-ylcarbazol-9-yl)-N-quinolin-8-ylanilino]phenyl]quinoxalin-2-yl]phenyl]quinolin-8-amine
CID 59501136
2-[2-Carbazol-9-yl-6-(1,2-dihydrocarbazol-9-yl)-10-(1,10-phenanthrolin-2-yl)anthracen-9-yl]-1,10-phenanthroline
CID 89110911

Frequently Asked Questions

What is the IUPAC name of 19-bromo-23-(9-phenylcarbazol-3-yl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;1,10-phenanthrolin-2-ylboronic acid;19-(1,10-phenanthrolin-2-yl)-23-(9-phenylcarbazol-3-yl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene?
The IUPAC name of 19-bromo-23-(9-phenylcarbazol-3-yl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;1,10-phenanthrolin-2-ylboronic acid;19-(1,10-phenanthrolin-2-yl)-23-(9-phenylcarbazol-3-yl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene (CID 158773200) is 19-bromo-23-(9-phenylcarbazol-3-yl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;1,10-phenanthrolin-2-ylboronic acid;19-(1,10-phenanthrolin-2-yl)-23-(9-phenylcarbazol-3-yl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene.
What is the SMILES notation for 19-bromo-23-(9-phenylcarbazol-3-yl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;1,10-phenanthrolin-2-ylboronic acid;19-(1,10-phenanthrolin-2-yl)-23-(9-phenylcarbazol-3-yl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene?
The canonical SMILES for 19-bromo-23-(9-phenylcarbazol-3-yl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;1,10-phenanthrolin-2-ylboronic acid;19-(1,10-phenanthrolin-2-yl)-23-(9-phenylcarbazol-3-yl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene is Brc1ccc2c(c1)c1cc3c4ccccc4c4ccccc4c3cc1n2-c1ccc2c(c1)c1ccccc1n2-c1ccccc1.OB(O)c1ccc2ccc3cccnc3c2n1.c1ccc(-n2c3ccccc3c3cc(-n4c5ccc(-c6ccc7ccc8cccnc8c7n6)cc5c5cc6c7ccccc7c7ccccc7c6cc54)ccc32)cc1.
What is the InChIKey of 19-bromo-23-(9-phenylcarbazol-3-yl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;1,10-phenanthrolin-2-ylboronic acid;19-(1,10-phenanthrolin-2-yl)-23-(9-phenylcarbazol-3-yl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene?
The InChIKey is IQDGDYPONVINEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H32N4.C42H25BrN2.C12H9BN2O2/c1-2-12-36(13-3-1)57-49-19-9-8-18-42(49)46-30-37(24-27-51(46)57)58-50-26-23-35(48-25-22-34-21-20-33-11-10-28-55-53(33)54(34)56-48)29-45(50)47-31-43-40-16-6-4-14-38(40)39-15-5-7-17-41(39)44(43)32-52(47)58;43-26-18-20-40-36(22-26)38-24-34-31-14-6-4-12-29(31)30-13-5-7-15-32(30)35(34)25-42(38)45(40)28-19-21-41-37(23-28)33-16-8-9-17-39(33)44(41)27-10-2-1-3-11-27;16-13(17)10-6-5-9-4-3-8-2-1-7-14-11(8)12(9)15-10/h1-32H;1-25H;1-7,16-17H.
What are the key properties of 19-bromo-23-(9-phenylcarbazol-3-yl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;1,10-phenanthrolin-2-ylboronic acid;19-(1,10-phenanthrolin-2-yl)-23-(9-phenylcarbazol-3-yl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene?
19-bromo-23-(9-phenylcarbazol-3-yl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;1,10-phenanthrolin-2-ylboronic acid;19-(1,10-phenanthrolin-2-yl)-23-(9-phenylcarbazol-3-yl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene has a molecular weight of 1598.49 g/mol, XLogP of 26.67, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 19-bromo-23-(9-phenylcarbazol-3-yl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;1,10-phenanthrolin-2-ylboronic acid;19-(1,10-phenanthrolin-2-yl)-23-(9-phenylcarbazol-3-yl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene is sourced from PubChem (CID 158773200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).