Question 1

What is the IUPAC name of 2-bromo-6-(1H-pyrrol-2-yl)pyridine;9-bromo-2,8,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;3,4-dibromopyridine;9-pyridin-2-ylcarbazol-2-ol;9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,8,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene?

Accepted Answer

The IUPAC name of 2-bromo-6-(1H-pyrrol-2-yl)pyridine;9-bromo-2,8,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;3,4-dibromopyridine;9-pyridin-2-ylcarbazol-2-ol;9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,8,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene (CID 158320725) is 2-bromo-6-(1H-pyrrol-2-yl)pyridine;9-bromo-2,8,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;3,4-dibromopyridine;9-pyridin-2-ylcarbazol-2-ol;9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,8,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene.

Question 2

What is the SMILES notation for 2-bromo-6-(1H-pyrrol-2-yl)pyridine;9-bromo-2,8,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;3,4-dibromopyridine;9-pyridin-2-ylcarbazol-2-ol;9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,8,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene?

Accepted Answer

The canonical SMILES for 2-bromo-6-(1H-pyrrol-2-yl)pyridine;9-bromo-2,8,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;3,4-dibromopyridine;9-pyridin-2-ylcarbazol-2-ol;9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,8,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene is Brc1ccc2c3ccncc3n3cccc3c2n1.Brc1cccc(-c2ccc[nH]2)n1.Brc1ccncc1Br.Oc1ccc2c3ccccc3n(-c3ccccn3)c2c1.c1ccc(-n2c3ccccc3c3ccc(Oc4ccc5c6ccncc6n6cccc6c5n4)cc32)nc1.

Question 3

What is the InChIKey of 2-bromo-6-(1H-pyrrol-2-yl)pyridine;9-bromo-2,8,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;3,4-dibromopyridine;9-pyridin-2-ylcarbazol-2-ol;9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,8,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene?

Accepted Answer

The InChIKey is GOUUZTBRCDGAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19N5O.C17H12N2O.C14H8BrN3.C9H7BrN2.C5H3Br2N/c1-2-7-25-21(6-1)22-11-10-20(18-27(22)36(25)29-9-3-4-15-33-29)37-30-13-12-24-23-14-16-32-19-28(23)35-17-5-8-26(35)31(24)34-30;20-12-8-9-14-13-5-1-2-6-15(13)19(16(14)11-12)17-7-3-4-10-18-17;15-13-4-3-10-9-5-6-16-8-12(9)18-7-1-2-11(18)14(10)17-13;10-9-5-1-3-8(12-9)7-4-2-6-11-7;6-4-1-2-8-3-5(4)7/h1-19H;1-11,20H;1-8H;1-6,11H;1-3H.

Question 4

What are the key properties of 2-bromo-6-(1H-pyrrol-2-yl)pyridine;9-bromo-2,8,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;3,4-dibromopyridine;9-pyridin-2-ylcarbazol-2-ol;9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,8,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene?

Accepted Answer

2-bromo-6-(1H-pyrrol-2-yl)pyridine;9-bromo-2,8,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;3,4-dibromopyridine;9-pyridin-2-ylcarbazol-2-ol;9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,8,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene has a molecular weight of 1495.93 g/mol, XLogP of 20.45, 5 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for 2-bromo-6-(1H-pyrrol-2-yl)pyridine;9-bromo-2,8,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;3,4-dibromopyridine;9-pyridin-2-ylcarbazol-2-ol;9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,8,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene is sourced from PubChem (CID 158320725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	2-bromo-6-(1H-pyrrol-2-yl)pyridine;9-bromo-2,8,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;3,4-dibromopyridine;9-pyridin-2-ylcarbazol-2-ol;9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,8,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
PubChem CID	158320725
Molecular Formula	C76H49Br4N13O2
Molecular Weight	1495.93 g/mol
Exact Mass	1491.09
IUPAC Name	2-bromo-6-(1H-pyrrol-2-yl)pyridine;9-bromo-2,8,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;3,4-dibromopyridine;9-pyridin-2-ylcarbazol-2-ol;9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,8,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
SMILES	Brc1ccc2c3ccncc3n3cccc3c2n1.Brc1cccc(-c2ccc[nH]2)n1.Brc1ccncc1Br.Oc1ccc2c3ccccc3n(-c3ccccn3)c2c1.c1ccc(-n2c3ccccc3c3ccc(Oc4ccc5c6ccncc6n6cccc6c5n4)cc32)nc1
InChI	InChI=1S/C31H19N5O.C17H12N2O.C14H8BrN3.C9H7BrN2.C5H3Br2N/c1-2-7-25-21(6-1)22-11-10-20(18-27(22)36(25)29-9-3-4-15-33-29)37-30-13-12-24-23-14-16-32-19-28(23)35-17-5-8-26(35)31(24)34-30;20-12-8-9-14-13-5-1-2-6-15(13)19(16(14)11-12)17-7-3-4-10-18-17;15-13-4-3-10-9-5-6-16-8-12(9)18-7-1-2-11(18)14(10)17-13;10-9-5-1-3-8(12-9)7-4-2-6-11-7;6-4-1-2-8-3-5(4)7/h1-19H;1-11,20H;1-8H;1-6,11H;1-3H
InChIKey	GOUUZTBRCDGAPI-UHFFFAOYSA-N
XLogP	20.45
TPSA	167.05 Å²
H-Bond Donors	2
H-Bond Acceptors	14
Rotatable Bonds	5
Heavy Atoms	95
Complexity	—

Rule	Value
MW ≤ 500	1495.93
LogP ≤ 5	20.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

2-bromo-6-(1H-pyrrol-2-yl)pyridine;9-bromo-2,8,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;3,4-dibromopyridine;9-pyridin-2-ylcarbazol-2-ol;9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,8,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene

Molecular Properties

Lipinski Rule of Five

Computed Properties (RDKit)

Related Compounds

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