4,12-bis[3-[8-(1H-benzimidazol-2-yl)dibenzofuran-2-yl]carbazol-9-yl]-8-phenyl-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C78H45N9O2 — CID 58501557

IUPAC4,12-bis[3-[8-(1H-benzimidazol-2-yl)dibenzofuran-2-yl]carbazol-9-yl]-8-phenyl-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESc1ccc(-n2c3ccc(-n4c5ccccc5c5cc(-c6ccc7oc8ccc(-c9nc%10ccccc%10[nH]9)cc8c7c6)ccc54)nc3c3nc(-n4c5ccccc5c5cc(-c6ccc7oc8ccc(-c9nc%10ccccc%10[nH]9)cc8c7c6)ccc54)ccc32)cc1
InChIInChI=1S/C78H45N9O2/c1-2-12-50(13-3-1)85-67-30-36-73(86-63-20-10-4-14-51(63)53-38-44(22-28-65(53)86)46-24-32-69-55(40-46)57-42-48(26-34-71(57)88-69)77-79-59-16-6-7-17-60(59)80-77)83-75(67)76-68(85)31-37-74(84-76)87-64-21-11-5-15-52(64)54-39-45(23-29-66(54)87)47-25-33-70-56(41-47)58-43-49(27-35-72(58)89-70)78-81-61-18-8-9-19-62(61)82-78/h1-43H,(H,79,80)(H,81,82)
InChIKeyXKVDREQPZNNXGH-UHFFFAOYSA-N
MW1140.28 g/mol
LogP19.99
Rot. Bonds7

About 4,12-bis[3-[8-(1H-benzimidazol-2-yl)dibenzofuran-2-yl]carbazol-9-yl]-8-phenyl-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

4,12-bis[3-[8-(1H-benzimidazol-2-yl)dibenzofuran-2-yl]carbazol-9-yl]-8-phenyl-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 58501557) has the molecular formula C78H45N9O2 and a molecular weight of 1140.28 g/mol. Its IUPAC name is 4,12-bis[3-[8-(1H-benzimidazol-2-yl)dibenzofuran-2-yl]carbazol-9-yl]-8-phenyl-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name4,12-bis[3-[8-(1H-benzimidazol-2-yl)dibenzofuran-2-yl]carbazol-9-yl]-8-phenyl-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID58501557
Molecular FormulaC78H45N9O2
Molecular Weight1140.28 g/mol
Exact Mass1139.37
IUPAC Name4,12-bis[3-[8-(1H-benzimidazol-2-yl)dibenzofuran-2-yl]carbazol-9-yl]-8-phenyl-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESc1ccc(-n2c3ccc(-n4c5ccccc5c5cc(-c6ccc7oc8ccc(-c9nc%10ccccc%10[nH]9)cc8c7c6)ccc54)nc3c3nc(-n4c5ccccc5c5cc(-c6ccc7oc8ccc(-c9nc%10ccccc%10[nH]9)cc8c7c6)ccc54)ccc32)cc1
InChIInChI=1S/C78H45N9O2/c1-2-12-50(13-3-1)85-67-30-36-73(86-63-20-10-4-14-51(63)53-38-44(22-28-65(53)86)46-24-32-69-55(40-46)57-42-48(26-34-71(57)88-69)77-79-59-16-6-7-17-60(59)80-77)83-75(67)76-68(85)31-37-74(84-76)87-64-21-11-5-15-52(64)54-39-45(23-29-66(54)87)47-25-33-70-56(41-47)58-43-49(27-35-72(58)89-70)78-81-61-18-8-9-19-62(61)82-78/h1-43H,(H,79,80)(H,81,82)
InChIKeyXKVDREQPZNNXGH-UHFFFAOYSA-N
XLogP19.99
TPSA124.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001140.28
LogP ≤ 519.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4,12-bis[3-[8-(1H-benzimidazol-2-yl)dibenzofuran-2-yl]carbazol-9-yl]-8-phenyl-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,12-bis[3-[8-(1H-benzimidazol-2-yl)dibenzofuran-2-yl]carbazol-9-yl]-8-phenyl-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The IUPAC name of 4,12-bis[3-[8-(1H-benzimidazol-2-yl)dibenzofuran-2-yl]carbazol-9-yl]-8-phenyl-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 58501557) is 4,12-bis[3-[8-(1H-benzimidazol-2-yl)dibenzofuran-2-yl]carbazol-9-yl]-8-phenyl-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.
What is the SMILES notation for 4,12-bis[3-[8-(1H-benzimidazol-2-yl)dibenzofuran-2-yl]carbazol-9-yl]-8-phenyl-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The canonical SMILES for 4,12-bis[3-[8-(1H-benzimidazol-2-yl)dibenzofuran-2-yl]carbazol-9-yl]-8-phenyl-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is c1ccc(-n2c3ccc(-n4c5ccccc5c5cc(-c6ccc7oc8ccc(-c9nc%10ccccc%10[nH]9)cc8c7c6)ccc54)nc3c3nc(-n4c5ccccc5c5cc(-c6ccc7oc8ccc(-c9nc%10ccccc%10[nH]9)cc8c7c6)ccc54)ccc32)cc1.
What is the InChIKey of 4,12-bis[3-[8-(1H-benzimidazol-2-yl)dibenzofuran-2-yl]carbazol-9-yl]-8-phenyl-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is XKVDREQPZNNXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H45N9O2/c1-2-12-50(13-3-1)85-67-30-36-73(86-63-20-10-4-14-51(63)53-38-44(22-28-65(53)86)46-24-32-69-55(40-46)57-42-48(26-34-71(57)88-69)77-79-59-16-6-7-17-60(59)80-77)83-75(67)76-68(85)31-37-74(84-76)87-64-21-11-5-15-52(64)54-39-45(23-29-66(54)87)47-25-33-70-56(41-47)58-43-49(27-35-72(58)89-70)78-81-61-18-8-9-19-62(61)82-78/h1-43H,(H,79,80)(H,81,82).
What are the key properties of 4,12-bis[3-[8-(1H-benzimidazol-2-yl)dibenzofuran-2-yl]carbazol-9-yl]-8-phenyl-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
4,12-bis[3-[8-(1H-benzimidazol-2-yl)dibenzofuran-2-yl]carbazol-9-yl]-8-phenyl-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 1140.28 g/mol, XLogP of 19.99, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4,12-bis[3-[8-(1H-benzimidazol-2-yl)dibenzofuran-2-yl]carbazol-9-yl]-8-phenyl-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 58501557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).