Question 1

What is the IUPAC name of 2-bromo-9-pyridin-2-ylcarbazole;2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaen-13-ol;methane;13-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaene?

Accepted Answer

The IUPAC name of 2-bromo-9-pyridin-2-ylcarbazole;2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaen-13-ol;methane;13-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaene (CID 157086799) is 2-bromo-9-pyridin-2-ylcarbazole;2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaen-13-ol;methane;13-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaene.

Question 2

What is the SMILES notation for 2-bromo-9-pyridin-2-ylcarbazole;2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaen-13-ol;methane;13-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaene?

Accepted Answer

The canonical SMILES for 2-bromo-9-pyridin-2-ylcarbazole;2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaen-13-ol;methane;13-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaene is Brc1ccc2c3ccccc3n(-c3ccccn3)c2c1.C.C.Oc1ccc2c3cc4ccccc4cc3n3c4ccccc4nc3c2c1.c1ccc(-n2c3ccccc3c3ccc(Oc4ccc5c6cc7ccccc7cc6n6c7ccccc7nc6c5c4)cc32)nc1.

Question 3

What is the InChIKey of 2-bromo-9-pyridin-2-ylcarbazole;2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaen-13-ol;methane;13-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaene?

Accepted Answer

The InChIKey is AEEKGMFCFXEAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N4O.C23H14N2O.C17H11BrN2.2CH4/c1-2-10-26-22-37-32(21-25(26)9-1)29-18-16-27(23-33(29)40-42-34-12-4-6-14-36(34)44(37)40)45-28-17-19-31-30-11-3-5-13-35(30)43(38(31)24-28)39-15-7-8-20-41-39;26-16-9-10-17-18-11-14-5-1-2-6-15(14)12-22(18)25-21-8-4-3-7-20(21)24-23(25)19(17)13-16;18-12-8-9-14-13-5-1-2-6-15(13)20(16(14)11-12)17-7-3-4-10-19-17;;/h1-24H;1-13,26H;1-11H;2*1H4.

Question 4

What are the key properties of 2-bromo-9-pyridin-2-ylcarbazole;2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaen-13-ol;methane;13-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaene?

Accepted Answer

2-bromo-9-pyridin-2-ylcarbazole;2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaen-13-ol;methane;13-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaene has a molecular weight of 1266.32 g/mol, XLogP of 22.10, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for 2-bromo-9-pyridin-2-ylcarbazole;2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaen-13-ol;methane;13-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaene is sourced from PubChem (CID 157086799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	2-bromo-9-pyridin-2-ylcarbazole;2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaen-13-ol;methane;13-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaene
PubChem CID	157086799
Molecular Formula	C82H57BrN8O2
Molecular Weight	1266.32 g/mol
Exact Mass	1264.38
IUPAC Name	2-bromo-9-pyridin-2-ylcarbazole;2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaen-13-ol;methane;13-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaene
SMILES	Brc1ccc2c3ccccc3n(-c3ccccn3)c2c1.C.C.Oc1ccc2c3cc4ccccc4cc3n3c4ccccc4nc3c2c1.c1ccc(-n2c3ccccc3c3ccc(Oc4ccc5c6cc7ccccc7cc6n6c7ccccc7nc6c5c4)cc32)nc1
InChI	InChI=1S/C40H24N4O.C23H14N2O.C17H11BrN2.2CH4/c1-2-10-26-22-37-32(21-25(26)9-1)29-18-16-27(23-33(29)40-42-34-12-4-6-14-36(34)44(37)40)45-28-17-19-31-30-11-3-5-13-35(30)43(38(31)24-28)39-15-7-8-20-41-39;26-16-9-10-17-18-11-14-5-1-2-6-15(14)12-22(18)25-21-8-4-3-7-20(21)24-23(25)19(17)13-16;18-12-8-9-14-13-5-1-2-6-15(13)20(16(14)11-12)17-7-3-4-10-19-17;;/h1-24H;1-13,26H;1-11H;2*1H4
InChIKey	AEEKGMFCFXEAHJ-UHFFFAOYSA-N
XLogP	22.10
TPSA	99.70 Å²
H-Bond Donors	1
H-Bond Acceptors	10
Rotatable Bonds	4
Heavy Atoms	93
Complexity	—

Rule	Value
MW ≤ 500	1266.32
LogP ≤ 5	22.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

2-bromo-9-pyridin-2-ylcarbazole;2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaen-13-ol;methane;13-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaene

Molecular Properties

Lipinski Rule of Five

Computed Properties (RDKit)

Related Compounds

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