6-[6-tert-butyl-1-(4-tert-butylphenyl)-4-[7-[difluoro(phenyl)methyl]-9-pyridin-2-ylcarbazol-2-yl]benzimidazol-2-yl]-2-methyl-5H-[1]benzofuro[3,2-c]carbazole

C64H51F2N5O — CID 176642424

IUPAC6-[6-tert-butyl-1-(4-tert-butylphenyl)-4-[7-[difluoro(phenyl)methyl]-9-pyridin-2-ylcarbazol-2-yl]benzimidazol-2-yl]-2-methyl-5H-[1]benzofuro[3,2-c]carbazole
SMILESCc1ccc2[nH]c3c(-c4nc5c(-c6ccc7c8ccc(C(F)(F)c9ccccc9)cc8n(-c8ccccn8)c7c6)cc(C(C)(C)C)cc5n4-c4ccc(C(C)(C)C)cc4)cc4c5ccccc5oc4c3c2c1
InChIInChI=1S/C64H51F2N5O/c1-37-20-29-51-49(31-37)57-59(68-51)50(36-48-46-17-11-12-18-55(46)72-60(48)57)61-69-58-47(33-42(63(5,6)7)35-54(58)70(61)43-25-22-39(23-26-43)62(2,3)4)38-21-27-44-45-28-24-41(64(65,66)40-15-9-8-10-16-40)34-53(45)71(52(44)32-38)56-19-13-14-30-67-56/h8-36,68H,1-7H3
InChIKeyJGOGNRCWNMKKGD-UHFFFAOYSA-N
MW944.14 g/mol
LogP17.43
Rot. Bonds6

About 6-[6-tert-butyl-1-(4-tert-butylphenyl)-4-[7-[difluoro(phenyl)methyl]-9-pyridin-2-ylcarbazol-2-yl]benzimidazol-2-yl]-2-methyl-5H-[1]benzofuro[3,2-c]carbazole

6-[6-tert-butyl-1-(4-tert-butylphenyl)-4-[7-[difluoro(phenyl)methyl]-9-pyridin-2-ylcarbazol-2-yl]benzimidazol-2-yl]-2-methyl-5H-[1]benzofuro[3,2-c]carbazole (PubChem CID 176642424) has the molecular formula C64H51F2N5O and a molecular weight of 944.14 g/mol. Its IUPAC name is 6-[6-tert-butyl-1-(4-tert-butylphenyl)-4-[7-[difluoro(phenyl)methyl]-9-pyridin-2-ylcarbazol-2-yl]benzimidazol-2-yl]-2-methyl-5H-[1]benzofuro[3,2-c]carbazole.

Molecular Properties

Compound Name6-[6-tert-butyl-1-(4-tert-butylphenyl)-4-[7-[difluoro(phenyl)methyl]-9-pyridin-2-ylcarbazol-2-yl]benzimidazol-2-yl]-2-methyl-5H-[1]benzofuro[3,2-c]carbazole
PubChem CID176642424
Molecular FormulaC64H51F2N5O
Molecular Weight944.14 g/mol
Exact Mass943.41
IUPAC Name6-[6-tert-butyl-1-(4-tert-butylphenyl)-4-[7-[difluoro(phenyl)methyl]-9-pyridin-2-ylcarbazol-2-yl]benzimidazol-2-yl]-2-methyl-5H-[1]benzofuro[3,2-c]carbazole
SMILESCc1ccc2[nH]c3c(-c4nc5c(-c6ccc7c8ccc(C(F)(F)c9ccccc9)cc8n(-c8ccccn8)c7c6)cc(C(C)(C)C)cc5n4-c4ccc(C(C)(C)C)cc4)cc4c5ccccc5oc4c3c2c1
InChIInChI=1S/C64H51F2N5O/c1-37-20-29-51-49(31-37)57-59(68-51)50(36-48-46-17-11-12-18-55(46)72-60(48)57)61-69-58-47(33-42(63(5,6)7)35-54(58)70(61)43-25-22-39(23-26-43)62(2,3)4)38-21-27-44-45-28-24-41(64(65,66)40-15-9-8-10-16-40)34-53(45)71(52(44)32-38)56-19-13-14-30-67-56/h8-36,68H,1-7H3
InChIKeyJGOGNRCWNMKKGD-UHFFFAOYSA-N
XLogP17.43
TPSA64.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500944.14
LogP ≤ 517.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[6-tert-butyl-1-(4-tert-butylphenyl)-4-[7-[difluoro(phenyl)methyl]-9-pyridin-2-ylcarbazol-2-yl]benzimidazol-2-yl]-2-methyl-5H-[1]benzofuro[3,2-c]carbazole?
The IUPAC name of 6-[6-tert-butyl-1-(4-tert-butylphenyl)-4-[7-[difluoro(phenyl)methyl]-9-pyridin-2-ylcarbazol-2-yl]benzimidazol-2-yl]-2-methyl-5H-[1]benzofuro[3,2-c]carbazole (CID 176642424) is 6-[6-tert-butyl-1-(4-tert-butylphenyl)-4-[7-[difluoro(phenyl)methyl]-9-pyridin-2-ylcarbazol-2-yl]benzimidazol-2-yl]-2-methyl-5H-[1]benzofuro[3,2-c]carbazole.
What is the SMILES notation for 6-[6-tert-butyl-1-(4-tert-butylphenyl)-4-[7-[difluoro(phenyl)methyl]-9-pyridin-2-ylcarbazol-2-yl]benzimidazol-2-yl]-2-methyl-5H-[1]benzofuro[3,2-c]carbazole?
The canonical SMILES for 6-[6-tert-butyl-1-(4-tert-butylphenyl)-4-[7-[difluoro(phenyl)methyl]-9-pyridin-2-ylcarbazol-2-yl]benzimidazol-2-yl]-2-methyl-5H-[1]benzofuro[3,2-c]carbazole is Cc1ccc2[nH]c3c(-c4nc5c(-c6ccc7c8ccc(C(F)(F)c9ccccc9)cc8n(-c8ccccn8)c7c6)cc(C(C)(C)C)cc5n4-c4ccc(C(C)(C)C)cc4)cc4c5ccccc5oc4c3c2c1.
What is the InChIKey of 6-[6-tert-butyl-1-(4-tert-butylphenyl)-4-[7-[difluoro(phenyl)methyl]-9-pyridin-2-ylcarbazol-2-yl]benzimidazol-2-yl]-2-methyl-5H-[1]benzofuro[3,2-c]carbazole?
The InChIKey is JGOGNRCWNMKKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H51F2N5O/c1-37-20-29-51-49(31-37)57-59(68-51)50(36-48-46-17-11-12-18-55(46)72-60(48)57)61-69-58-47(33-42(63(5,6)7)35-54(58)70(61)43-25-22-39(23-26-43)62(2,3)4)38-21-27-44-45-28-24-41(64(65,66)40-15-9-8-10-16-40)34-53(45)71(52(44)32-38)56-19-13-14-30-67-56/h8-36,68H,1-7H3.
What are the key properties of 6-[6-tert-butyl-1-(4-tert-butylphenyl)-4-[7-[difluoro(phenyl)methyl]-9-pyridin-2-ylcarbazol-2-yl]benzimidazol-2-yl]-2-methyl-5H-[1]benzofuro[3,2-c]carbazole?
6-[6-tert-butyl-1-(4-tert-butylphenyl)-4-[7-[difluoro(phenyl)methyl]-9-pyridin-2-ylcarbazol-2-yl]benzimidazol-2-yl]-2-methyl-5H-[1]benzofuro[3,2-c]carbazole has a molecular weight of 944.14 g/mol, XLogP of 17.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-tert-butyl-1-(4-tert-butylphenyl)-4-[7-[difluoro(phenyl)methyl]-9-pyridin-2-ylcarbazol-2-yl]benzimidazol-2-yl]-2-methyl-5H-[1]benzofuro[3,2-c]carbazole is sourced from PubChem (CID 176642424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).