3-(12-bromochrysen-6-yl)pyridine;6,12-dibromochrysene;5-(12-pyridin-3-ylchrysen-6-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-14-carbonitrile;3-[12-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)chrysen-6-yl]pyridine

C110H72BBr3N4O3 — CID 158249069

IUPAC3-(12-bromochrysen-6-yl)pyridine;6,12-dibromochrysene;5-(12-pyridin-3-ylchrysen-6-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-14-carbonitrile;3-[12-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)chrysen-6-yl]pyridine
SMILESBrc1cc2c3ccccc3c(-c3cccnc3)cc2c2ccccc12.Brc1cc2c3ccccc3c(Br)cc2c2ccccc12.CC1(C)OB(c2cc3c4ccccc4c(-c4cccnc4)cc3c3ccccc23)OC1(C)C.N#Cc1ccc2c3c(cccc13)Oc1cc(-c3cc4c5ccccc5c(-c5cccnc5)cc4c4ccccc34)ccc1-2
InChIInChI=1S/C40H22N2O.C29H26BNO2.C23H14BrN.C18H10Br2/c41-22-25-15-17-33-32-16-14-24(19-39(32)43-38-13-5-12-27(25)40(33)38)34-20-36-31-11-4-2-9-29(31)35(26-7-6-18-42-23-26)21-37(36)30-10-3-1-8-28(30)34;1-28(2)29(3,4)33-30(32-28)27-17-26-21-12-6-5-11-20(21)24(19-10-9-15-31-18-19)16-25(26)22-13-7-8-14-23(22)27;24-23-13-22-17-8-2-1-7-16(17)20(15-6-5-11-25-14-15)12-21(22)18-9-3-4-10-19(18)23;19-17-10-16-12-6-2-4-8-14(12)18(20)9-15(16)11-5-1-3-7-13(11)17/h1-21,23H;5-18H,1-4H3;1-14H;1-10H
InChIKeyGGMJQWUDWUFREA-UHFFFAOYSA-N
MW1748.33 g/mol
LogP30.82
Rot. Bonds5

About 3-(12-bromochrysen-6-yl)pyridine;6,12-dibromochrysene;5-(12-pyridin-3-ylchrysen-6-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-14-carbonitrile;3-[12-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)chrysen-6-yl]pyridine

3-(12-bromochrysen-6-yl)pyridine;6,12-dibromochrysene;5-(12-pyridin-3-ylchrysen-6-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-14-carbonitrile;3-[12-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)chrysen-6-yl]pyridine (PubChem CID 158249069) has the molecular formula C110H72BBr3N4O3 and a molecular weight of 1748.33 g/mol. Its IUPAC name is 3-(12-bromochrysen-6-yl)pyridine;6,12-dibromochrysene;5-(12-pyridin-3-ylchrysen-6-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-14-carbonitrile;3-[12-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)chrysen-6-yl]pyridine.

Molecular Properties

Compound Name3-(12-bromochrysen-6-yl)pyridine;6,12-dibromochrysene;5-(12-pyridin-3-ylchrysen-6-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-14-carbonitrile;3-[12-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)chrysen-6-yl]pyridine
PubChem CID158249069
Molecular FormulaC110H72BBr3N4O3
Molecular Weight1748.33 g/mol
Exact Mass1744.32
IUPAC Name3-(12-bromochrysen-6-yl)pyridine;6,12-dibromochrysene;5-(12-pyridin-3-ylchrysen-6-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-14-carbonitrile;3-[12-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)chrysen-6-yl]pyridine
SMILESBrc1cc2c3ccccc3c(-c3cccnc3)cc2c2ccccc12.Brc1cc2c3ccccc3c(Br)cc2c2ccccc12.CC1(C)OB(c2cc3c4ccccc4c(-c4cccnc4)cc3c3ccccc23)OC1(C)C.N#Cc1ccc2c3c(cccc13)Oc1cc(-c3cc4c5ccccc5c(-c5cccnc5)cc4c4ccccc34)ccc1-2
InChIInChI=1S/C40H22N2O.C29H26BNO2.C23H14BrN.C18H10Br2/c41-22-25-15-17-33-32-16-14-24(19-39(32)43-38-13-5-12-27(25)40(33)38)34-20-36-31-11-4-2-9-29(31)35(26-7-6-18-42-23-26)21-37(36)30-10-3-1-8-28(30)34;1-28(2)29(3,4)33-30(32-28)27-17-26-21-12-6-5-11-20(21)24(19-10-9-15-31-18-19)16-25(26)22-13-7-8-14-23(22)27;24-23-13-22-17-8-2-1-7-16(17)20(15-6-5-11-25-14-15)12-21(22)18-9-3-4-10-19(18)23;19-17-10-16-12-6-2-4-8-14(12)18(20)9-15(16)11-5-1-3-7-13(11)17/h1-21,23H;5-18H,1-4H3;1-14H;1-10H
InChIKeyGGMJQWUDWUFREA-UHFFFAOYSA-N
XLogP30.82
TPSA90.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms121
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001748.33
LogP ≤ 530.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-(12-bromochrysen-6-yl)pyridine;6,12-dibromochrysene;5-(12-pyridin-3-ylchrysen-6-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-14-carbonitrile;3-[12-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)chrysen-6-yl]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(12-bromochrysen-6-yl)pyridine;6,12-dibromochrysene;5-(12-pyridin-3-ylchrysen-6-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-14-carbonitrile;3-[12-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)chrysen-6-yl]pyridine?
The IUPAC name of 3-(12-bromochrysen-6-yl)pyridine;6,12-dibromochrysene;5-(12-pyridin-3-ylchrysen-6-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-14-carbonitrile;3-[12-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)chrysen-6-yl]pyridine (CID 158249069) is 3-(12-bromochrysen-6-yl)pyridine;6,12-dibromochrysene;5-(12-pyridin-3-ylchrysen-6-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-14-carbonitrile;3-[12-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)chrysen-6-yl]pyridine.
What is the SMILES notation for 3-(12-bromochrysen-6-yl)pyridine;6,12-dibromochrysene;5-(12-pyridin-3-ylchrysen-6-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-14-carbonitrile;3-[12-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)chrysen-6-yl]pyridine?
The canonical SMILES for 3-(12-bromochrysen-6-yl)pyridine;6,12-dibromochrysene;5-(12-pyridin-3-ylchrysen-6-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-14-carbonitrile;3-[12-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)chrysen-6-yl]pyridine is Brc1cc2c3ccccc3c(-c3cccnc3)cc2c2ccccc12.Brc1cc2c3ccccc3c(Br)cc2c2ccccc12.CC1(C)OB(c2cc3c4ccccc4c(-c4cccnc4)cc3c3ccccc23)OC1(C)C.N#Cc1ccc2c3c(cccc13)Oc1cc(-c3cc4c5ccccc5c(-c5cccnc5)cc4c4ccccc34)ccc1-2.
What is the InChIKey of 3-(12-bromochrysen-6-yl)pyridine;6,12-dibromochrysene;5-(12-pyridin-3-ylchrysen-6-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-14-carbonitrile;3-[12-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)chrysen-6-yl]pyridine?
The InChIKey is GGMJQWUDWUFREA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H22N2O.C29H26BNO2.C23H14BrN.C18H10Br2/c41-22-25-15-17-33-32-16-14-24(19-39(32)43-38-13-5-12-27(25)40(33)38)34-20-36-31-11-4-2-9-29(31)35(26-7-6-18-42-23-26)21-37(36)30-10-3-1-8-28(30)34;1-28(2)29(3,4)33-30(32-28)27-17-26-21-12-6-5-11-20(21)24(19-10-9-15-31-18-19)16-25(26)22-13-7-8-14-23(22)27;24-23-13-22-17-8-2-1-7-16(17)20(15-6-5-11-25-14-15)12-21(22)18-9-3-4-10-19(18)23;19-17-10-16-12-6-2-4-8-14(12)18(20)9-15(16)11-5-1-3-7-13(11)17/h1-21,23H;5-18H,1-4H3;1-14H;1-10H.
What are the key properties of 3-(12-bromochrysen-6-yl)pyridine;6,12-dibromochrysene;5-(12-pyridin-3-ylchrysen-6-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-14-carbonitrile;3-[12-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)chrysen-6-yl]pyridine?
3-(12-bromochrysen-6-yl)pyridine;6,12-dibromochrysene;5-(12-pyridin-3-ylchrysen-6-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-14-carbonitrile;3-[12-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)chrysen-6-yl]pyridine has a molecular weight of 1748.33 g/mol, XLogP of 30.82, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(12-bromochrysen-6-yl)pyridine;6,12-dibromochrysene;5-(12-pyridin-3-ylchrysen-6-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-14-carbonitrile;3-[12-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)chrysen-6-yl]pyridine is sourced from PubChem (CID 158249069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).