9-bromo-10-(4-isocyanonaphthalen-1-yl)anthracene;16-[10-(4-isocyanonaphthalen-1-yl)anthracen-9-yl]-13-phenyl-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene;13-phenyl-16-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene

C110H72BBrN4O2 — CID 159224359

IUPAC9-bromo-10-(4-isocyanonaphthalen-1-yl)anthracene;16-[10-(4-isocyanonaphthalen-1-yl)anthracen-9-yl]-13-phenyl-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene;13-phenyl-16-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene
SMILESCC1(C)OB(c2cc3c(-c4ccccc4)nc4ccc5ccccc5c4c3c3ccccc23)OC1(C)C.[C-]#[N+]c1ccc(-c2c3ccccc3c(-c3cc4c(-c5ccccc5)nc5ccc6ccccc6c5c4c4ccccc34)c3ccccc23)c2ccccc12.[C-]#[N+]c1ccc(-c2c3ccccc3c(Br)c3ccccc23)c2ccccc12
InChIInChI=1S/C52H30N2.C33H28BNO2.C25H14BrN/c1-53-46-30-28-43(35-19-7-9-21-37(35)46)48-39-23-11-13-25-41(39)49(42-26-14-12-24-40(42)48)44-31-45-50(38-22-10-8-20-36(38)44)51-34-18-6-5-15-32(34)27-29-47(51)54-52(45)33-16-3-2-4-17-33;1-32(2)33(3,4)37-34(36-32)27-20-26-29(25-17-11-10-16-24(25)27)30-23-15-9-8-12-21(23)18-19-28(30)35-31(26)22-13-6-5-7-14-22;1-27-23-15-14-20(16-8-2-3-9-17(16)23)24-18-10-4-6-12-21(18)25(26)22-13-7-5-11-19(22)24/h2-31H;5-20H,1-4H3;2-15H
InChIKeyKSCFUFXBGCPMBX-UHFFFAOYSA-N
MW1572.53 g/mol
LogP30.49
Rot. Bonds6

About 9-bromo-10-(4-isocyanonaphthalen-1-yl)anthracene;16-[10-(4-isocyanonaphthalen-1-yl)anthracen-9-yl]-13-phenyl-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene;13-phenyl-16-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene

9-bromo-10-(4-isocyanonaphthalen-1-yl)anthracene;16-[10-(4-isocyanonaphthalen-1-yl)anthracen-9-yl]-13-phenyl-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene;13-phenyl-16-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene (PubChem CID 159224359) has the molecular formula C110H72BBrN4O2 and a molecular weight of 1572.53 g/mol. Its IUPAC name is 9-bromo-10-(4-isocyanonaphthalen-1-yl)anthracene;16-[10-(4-isocyanonaphthalen-1-yl)anthracen-9-yl]-13-phenyl-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene;13-phenyl-16-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene.

Molecular Properties

Compound Name9-bromo-10-(4-isocyanonaphthalen-1-yl)anthracene;16-[10-(4-isocyanonaphthalen-1-yl)anthracen-9-yl]-13-phenyl-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene;13-phenyl-16-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene
PubChem CID159224359
Molecular FormulaC110H72BBrN4O2
Molecular Weight1572.53 g/mol
Exact Mass1570.49
IUPAC Name9-bromo-10-(4-isocyanonaphthalen-1-yl)anthracene;16-[10-(4-isocyanonaphthalen-1-yl)anthracen-9-yl]-13-phenyl-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene;13-phenyl-16-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene
SMILESCC1(C)OB(c2cc3c(-c4ccccc4)nc4ccc5ccccc5c4c3c3ccccc23)OC1(C)C.[C-]#[N+]c1ccc(-c2c3ccccc3c(-c3cc4c(-c5ccccc5)nc5ccc6ccccc6c5c4c4ccccc34)c3ccccc23)c2ccccc12.[C-]#[N+]c1ccc(-c2c3ccccc3c(Br)c3ccccc23)c2ccccc12
InChIInChI=1S/C52H30N2.C33H28BNO2.C25H14BrN/c1-53-46-30-28-43(35-19-7-9-21-37(35)46)48-39-23-11-13-25-41(39)49(42-26-14-12-24-40(42)48)44-31-45-50(38-22-10-8-20-36(38)44)51-34-18-6-5-15-32(34)27-29-47(51)54-52(45)33-16-3-2-4-17-33;1-32(2)33(3,4)37-34(36-32)27-20-26-29(25-17-11-10-16-24(25)27)30-23-15-9-8-12-21(23)18-19-28(30)35-31(26)22-13-6-5-7-14-22;1-27-23-15-14-20(16-8-2-3-9-17(16)23)24-18-10-4-6-12-21(18)25(26)22-13-7-5-11-19(22)24/h2-31H;5-20H,1-4H3;2-15H
InChIKeyKSCFUFXBGCPMBX-UHFFFAOYSA-N
XLogP30.49
TPSA52.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms118
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001572.53
LogP ≤ 530.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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-bromo-10-(4-isocyanonaphthalen-1-yl)anthracene;16-[10-(4-isocyanonaphthalen-1-yl)anthracen-9-yl]-13-phenyl-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene;13-phenyl-16-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-10-(4-isocyanonaphthalen-1-yl)anthracene;16-[10-(4-isocyanonaphthalen-1-yl)anthracen-9-yl]-13-phenyl-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene;13-phenyl-16-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene?
The IUPAC name of 9-bromo-10-(4-isocyanonaphthalen-1-yl)anthracene;16-[10-(4-isocyanonaphthalen-1-yl)anthracen-9-yl]-13-phenyl-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene;13-phenyl-16-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene (CID 159224359) is 9-bromo-10-(4-isocyanonaphthalen-1-yl)anthracene;16-[10-(4-isocyanonaphthalen-1-yl)anthracen-9-yl]-13-phenyl-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene;13-phenyl-16-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene.
What is the SMILES notation for 9-bromo-10-(4-isocyanonaphthalen-1-yl)anthracene;16-[10-(4-isocyanonaphthalen-1-yl)anthracen-9-yl]-13-phenyl-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene;13-phenyl-16-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene?
The canonical SMILES for 9-bromo-10-(4-isocyanonaphthalen-1-yl)anthracene;16-[10-(4-isocyanonaphthalen-1-yl)anthracen-9-yl]-13-phenyl-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene;13-phenyl-16-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene is CC1(C)OB(c2cc3c(-c4ccccc4)nc4ccc5ccccc5c4c3c3ccccc23)OC1(C)C.[C-]#[N+]c1ccc(-c2c3ccccc3c(-c3cc4c(-c5ccccc5)nc5ccc6ccccc6c5c4c4ccccc34)c3ccccc23)c2ccccc12.[C-]#[N+]c1ccc(-c2c3ccccc3c(Br)c3ccccc23)c2ccccc12.
What is the InChIKey of 9-bromo-10-(4-isocyanonaphthalen-1-yl)anthracene;16-[10-(4-isocyanonaphthalen-1-yl)anthracen-9-yl]-13-phenyl-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene;13-phenyl-16-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene?
The InChIKey is KSCFUFXBGCPMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30N2.C33H28BNO2.C25H14BrN/c1-53-46-30-28-43(35-19-7-9-21-37(35)46)48-39-23-11-13-25-41(39)49(42-26-14-12-24-40(42)48)44-31-45-50(38-22-10-8-20-36(38)44)51-34-18-6-5-15-32(34)27-29-47(51)54-52(45)33-16-3-2-4-17-33;1-32(2)33(3,4)37-34(36-32)27-20-26-29(25-17-11-10-16-24(25)27)30-23-15-9-8-12-21(23)18-19-28(30)35-31(26)22-13-6-5-7-14-22;1-27-23-15-14-20(16-8-2-3-9-17(16)23)24-18-10-4-6-12-21(18)25(26)22-13-7-5-11-19(22)24/h2-31H;5-20H,1-4H3;2-15H.
What are the key properties of 9-bromo-10-(4-isocyanonaphthalen-1-yl)anthracene;16-[10-(4-isocyanonaphthalen-1-yl)anthracen-9-yl]-13-phenyl-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene;13-phenyl-16-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene?
9-bromo-10-(4-isocyanonaphthalen-1-yl)anthracene;16-[10-(4-isocyanonaphthalen-1-yl)anthracen-9-yl]-13-phenyl-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene;13-phenyl-16-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene has a molecular weight of 1572.53 g/mol, XLogP of 30.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-10-(4-isocyanonaphthalen-1-yl)anthracene;16-[10-(4-isocyanonaphthalen-1-yl)anthracen-9-yl]-13-phenyl-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene;13-phenyl-16-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene is sourced from PubChem (CID 159224359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).