12,12'-bis[(2-bromo-4-phenylphenyl)methyl]-7,7'-spirobi[indeno[1,2-a]carbazole]

C63H40Br2N2 — CID 118343936

IUPAC12,12'-bis[(2-bromo-4-phenylphenyl)methyl]-7,7'-spirobi[indeno[1,2-a]carbazole]
SMILESBrc1cc(-c2ccccc2)ccc1Cn1c2ccccc2c2ccc3c(c21)-c1ccccc1C31c2ccccc2-c2c1ccc1c3ccccc3n(Cc3ccc(-c4ccccc4)cc3Br)c21
InChIInChI=1S/C63H40Br2N2/c64-55-35-41(39-15-3-1-4-16-39)27-29-43(55)37-66-57-25-13-9-19-45(57)47-31-33-53-59(61(47)66)49-21-7-11-23-51(49)63(53)52-24-12-8-22-50(52)60-54(63)34-32-48-46-20-10-14-26-58(46)67(62(48)60)38-44-30-28-42(36-56(44)65)40-17-5-2-6-18-40/h1-36H,37-38H2
InChIKeyDRLMSVREXXRPOD-UHFFFAOYSA-N
MW984.84 g/mol
LogP17.20
Rot. Bonds6

About 12,12'-bis[(2-bromo-4-phenylphenyl)methyl]-7,7'-spirobi[indeno[1,2-a]carbazole]

12,12'-bis[(2-bromo-4-phenylphenyl)methyl]-7,7'-spirobi[indeno[1,2-a]carbazole] (PubChem CID 118343936) has the molecular formula C63H40Br2N2 and a molecular weight of 984.84 g/mol. Its IUPAC name is 12,12'-bis[(2-bromo-4-phenylphenyl)methyl]-7,7'-spirobi[indeno[1,2-a]carbazole].

Molecular Properties

Compound Name12,12'-bis[(2-bromo-4-phenylphenyl)methyl]-7,7'-spirobi[indeno[1,2-a]carbazole]
PubChem CID118343936
Molecular FormulaC63H40Br2N2
Molecular Weight984.84 g/mol
Exact Mass982.16
IUPAC Name12,12'-bis[(2-bromo-4-phenylphenyl)methyl]-7,7'-spirobi[indeno[1,2-a]carbazole]
SMILESBrc1cc(-c2ccccc2)ccc1Cn1c2ccccc2c2ccc3c(c21)-c1ccccc1C31c2ccccc2-c2c1ccc1c3ccccc3n(Cc3ccc(-c4ccccc4)cc3Br)c21
InChIInChI=1S/C63H40Br2N2/c64-55-35-41(39-15-3-1-4-16-39)27-29-43(55)37-66-57-25-13-9-19-45(57)47-31-33-53-59(61(47)66)49-21-7-11-23-51(49)63(53)52-24-12-8-22-50(52)60-54(63)34-32-48-46-20-10-14-26-58(46)67(62(48)60)38-44-30-28-42(36-56(44)65)40-17-5-2-6-18-40/h1-36H,37-38H2
InChIKeyDRLMSVREXXRPOD-UHFFFAOYSA-N
XLogP17.20
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500984.84
LogP ≤ 517.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 12,12'-bis[(2-bromo-4-phenylphenyl)methyl]-7,7'-spirobi[indeno[1,2-a]carbazole]?
The IUPAC name of 12,12'-bis[(2-bromo-4-phenylphenyl)methyl]-7,7'-spirobi[indeno[1,2-a]carbazole] (CID 118343936) is 12,12'-bis[(2-bromo-4-phenylphenyl)methyl]-7,7'-spirobi[indeno[1,2-a]carbazole].
What is the SMILES notation for 12,12'-bis[(2-bromo-4-phenylphenyl)methyl]-7,7'-spirobi[indeno[1,2-a]carbazole]?
The canonical SMILES for 12,12'-bis[(2-bromo-4-phenylphenyl)methyl]-7,7'-spirobi[indeno[1,2-a]carbazole] is Brc1cc(-c2ccccc2)ccc1Cn1c2ccccc2c2ccc3c(c21)-c1ccccc1C31c2ccccc2-c2c1ccc1c3ccccc3n(Cc3ccc(-c4ccccc4)cc3Br)c21.
What is the InChIKey of 12,12'-bis[(2-bromo-4-phenylphenyl)methyl]-7,7'-spirobi[indeno[1,2-a]carbazole]?
The InChIKey is DRLMSVREXXRPOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H40Br2N2/c64-55-35-41(39-15-3-1-4-16-39)27-29-43(55)37-66-57-25-13-9-19-45(57)47-31-33-53-59(61(47)66)49-21-7-11-23-51(49)63(53)52-24-12-8-22-50(52)60-54(63)34-32-48-46-20-10-14-26-58(46)67(62(48)60)38-44-30-28-42(36-56(44)65)40-17-5-2-6-18-40/h1-36H,37-38H2.
What are the key properties of 12,12'-bis[(2-bromo-4-phenylphenyl)methyl]-7,7'-spirobi[indeno[1,2-a]carbazole]?
12,12'-bis[(2-bromo-4-phenylphenyl)methyl]-7,7'-spirobi[indeno[1,2-a]carbazole] has a molecular weight of 984.84 g/mol, XLogP of 17.20, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12,12'-bis[(2-bromo-4-phenylphenyl)methyl]-7,7'-spirobi[indeno[1,2-a]carbazole] is sourced from PubChem (CID 118343936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).