[2',7'-bis(3,6-dinaphthalen-1-ylcarbazol-9-yl)-9,9'-spirobi[fluorene]-2-yl]-phenylmethanone

C96H58N2O — CID 58084725

IUPAC[2',7'-bis(3,6-dinaphthalen-1-ylcarbazol-9-yl)-9,9'-spirobi[fluorene]-2-yl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc2c(c1)C1(c3ccccc3-2)c2cc(-n3c4ccc(-c5cccc6ccccc56)cc4c4cc(-c5cccc6ccccc56)ccc43)ccc2-c2ccc(-n3c4ccc(-c5cccc6ccccc56)cc4c4cc(-c5cccc6ccccc56)ccc43)cc21
InChIInChI=1S/C96H58N2O/c99-95(63-22-2-1-3-23-63)68-38-45-80-79-32-12-13-37-87(79)96(88(80)56-68)89-57-69(97-91-48-39-64(75-33-14-24-59-18-4-8-28-71(59)75)52-83(91)84-53-65(40-49-92(84)97)76-34-15-25-60-19-5-9-29-72(60)76)43-46-81(89)82-47-44-70(58-90(82)96)98-93-50-41-66(77-35-16-26-61-20-6-10-30-73(61)77)54-85(93)86-55-67(42-51-94(86)98)78-36-17-27-62-21-7-11-31-74(62)78/h1-58H
InChIKeySCAKPBVOZQTEMX-UHFFFAOYSA-N
MW1255.53 g/mol
LogP24.74
Rot. Bonds8

About [2',7'-bis(3,6-dinaphthalen-1-ylcarbazol-9-yl)-9,9'-spirobi[fluorene]-2-yl]-phenylmethanone

[2',7'-bis(3,6-dinaphthalen-1-ylcarbazol-9-yl)-9,9'-spirobi[fluorene]-2-yl]-phenylmethanone (PubChem CID 58084725) has the molecular formula C96H58N2O and a molecular weight of 1255.53 g/mol. Its IUPAC name is [2',7'-bis(3,6-dinaphthalen-1-ylcarbazol-9-yl)-9,9'-spirobi[fluorene]-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[2',7'-bis(3,6-dinaphthalen-1-ylcarbazol-9-yl)-9,9'-spirobi[fluorene]-2-yl]-phenylmethanone
PubChem CID58084725
Molecular FormulaC96H58N2O
Molecular Weight1255.53 g/mol
Exact Mass1254.45
IUPAC Name[2',7'-bis(3,6-dinaphthalen-1-ylcarbazol-9-yl)-9,9'-spirobi[fluorene]-2-yl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc2c(c1)C1(c3ccccc3-2)c2cc(-n3c4ccc(-c5cccc6ccccc56)cc4c4cc(-c5cccc6ccccc56)ccc43)ccc2-c2ccc(-n3c4ccc(-c5cccc6ccccc56)cc4c4cc(-c5cccc6ccccc56)ccc43)cc21
InChIInChI=1S/C96H58N2O/c99-95(63-22-2-1-3-23-63)68-38-45-80-79-32-12-13-37-87(79)96(88(80)56-68)89-57-69(97-91-48-39-64(75-33-14-24-59-18-4-8-28-71(59)75)52-83(91)84-53-65(40-49-92(84)97)76-34-15-25-60-19-5-9-29-72(60)76)43-46-81(89)82-47-44-70(58-90(82)96)98-93-50-41-66(77-35-16-26-61-20-6-10-30-73(61)77)54-85(93)86-55-67(42-51-94(86)98)78-36-17-27-62-21-7-11-31-74(62)78/h1-58H
InChIKeySCAKPBVOZQTEMX-UHFFFAOYSA-N
XLogP24.74
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms99
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001255.53
LogP ≤ 524.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2',7'-bis(3,6-dinaphthalen-1-ylcarbazol-9-yl)-9,9'-spirobi[fluorene]-2-yl]-phenylmethanone?
The IUPAC name of [2',7'-bis(3,6-dinaphthalen-1-ylcarbazol-9-yl)-9,9'-spirobi[fluorene]-2-yl]-phenylmethanone (CID 58084725) is [2',7'-bis(3,6-dinaphthalen-1-ylcarbazol-9-yl)-9,9'-spirobi[fluorene]-2-yl]-phenylmethanone.
What is the SMILES notation for [2',7'-bis(3,6-dinaphthalen-1-ylcarbazol-9-yl)-9,9'-spirobi[fluorene]-2-yl]-phenylmethanone?
The canonical SMILES for [2',7'-bis(3,6-dinaphthalen-1-ylcarbazol-9-yl)-9,9'-spirobi[fluorene]-2-yl]-phenylmethanone is O=C(c1ccccc1)c1ccc2c(c1)C1(c3ccccc3-2)c2cc(-n3c4ccc(-c5cccc6ccccc56)cc4c4cc(-c5cccc6ccccc56)ccc43)ccc2-c2ccc(-n3c4ccc(-c5cccc6ccccc56)cc4c4cc(-c5cccc6ccccc56)ccc43)cc21.
What is the InChIKey of [2',7'-bis(3,6-dinaphthalen-1-ylcarbazol-9-yl)-9,9'-spirobi[fluorene]-2-yl]-phenylmethanone?
The InChIKey is SCAKPBVOZQTEMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H58N2O/c99-95(63-22-2-1-3-23-63)68-38-45-80-79-32-12-13-37-87(79)96(88(80)56-68)89-57-69(97-91-48-39-64(75-33-14-24-59-18-4-8-28-71(59)75)52-83(91)84-53-65(40-49-92(84)97)76-34-15-25-60-19-5-9-29-72(60)76)43-46-81(89)82-47-44-70(58-90(82)96)98-93-50-41-66(77-35-16-26-61-20-6-10-30-73(61)77)54-85(93)86-55-67(42-51-94(86)98)78-36-17-27-62-21-7-11-31-74(62)78/h1-58H.
What are the key properties of [2',7'-bis(3,6-dinaphthalen-1-ylcarbazol-9-yl)-9,9'-spirobi[fluorene]-2-yl]-phenylmethanone?
[2',7'-bis(3,6-dinaphthalen-1-ylcarbazol-9-yl)-9,9'-spirobi[fluorene]-2-yl]-phenylmethanone has a molecular weight of 1255.53 g/mol, XLogP of 24.74, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2',7'-bis(3,6-dinaphthalen-1-ylcarbazol-9-yl)-9,9'-spirobi[fluorene]-2-yl]-phenylmethanone is sourced from PubChem (CID 58084725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).