CID 59236104

C84H60N2 — CID 59236104

IUPAC—
SMILESc1ccc2c(-n3c4ccccc4c4cc(-c5ccc(-c6ccc7c(c6)C6(CCCC6)c6cc8c(cc6-7)C6(CCCC6)c6cc(-c7ccc(-c9ccc%10c(c9)c9ccccc9n%10-c9cccc%10ccccc9%10)cc7)ccc6-8)cc5)ccc43)cccc2c1
InChIInChI=1S/C84H60N2/c1-3-19-63-57(15-1)17-13-25-77(63)85-79-23-7-5-21-67(79)71-47-59(37-41-81(71)85)53-27-31-55(32-28-53)61-35-39-65-69-51-76-70(52-75(69)83(73(65)49-61)43-9-10-44-83)66-40-36-62(50-74(66)84(76)45-11-12-46-84)56-33-29-54(30-34-56)60-38-42-82-72(48-60)68-22-6-8-24-80(68)86(82)78-26-14-18-58-16-2-4-20-64(58)78/h1-8,13-42,47-52H,9-12,43-46H2
InChIKeyMRHNSXLXTNBWLT-UHFFFAOYSA-N
MW1097.42 g/mol
LogP22.54
Rot. Bonds6

About CID 59236104

CID 59236104 (PubChem CID 59236104) has the molecular formula C84H60N2 and a molecular weight of 1097.42 g/mol.

Molecular Properties

Compound NameCID 59236104
PubChem CID59236104
Molecular FormulaC84H60N2
Molecular Weight1097.42 g/mol
Exact Mass1096.48
IUPAC Name—
SMILESc1ccc2c(-n3c4ccccc4c4cc(-c5ccc(-c6ccc7c(c6)C6(CCCC6)c6cc8c(cc6-7)C6(CCCC6)c6cc(-c7ccc(-c9ccc%10c(c9)c9ccccc9n%10-c9cccc%10ccccc9%10)cc7)ccc6-8)cc5)ccc43)cccc2c1
InChIInChI=1S/C84H60N2/c1-3-19-63-57(15-1)17-13-25-77(63)85-79-23-7-5-21-67(79)71-47-59(37-41-81(71)85)53-27-31-55(32-28-53)61-35-39-65-69-51-76-70(52-75(69)83(73(65)49-61)43-9-10-44-83)66-40-36-62(50-74(66)84(76)45-11-12-46-84)56-33-29-54(30-34-56)60-38-42-82-72(48-60)68-22-6-8-24-80(68)86(82)78-26-14-18-58-16-2-4-20-64(58)78/h1-8,13-42,47-52H,9-12,43-46H2
InChIKeyMRHNSXLXTNBWLT-UHFFFAOYSA-N
XLogP22.54
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001097.42
LogP ≤ 522.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

9-naphthalen-1-yl-3-[(E)-2-[7'-[7'-[(E)-2-(9-naphthalen-1-ylcarbazol-3-yl)ethenyl]spiro[cyclopentane-1,9'-fluorene]-2'-yl]spiro[cyclopentane-1,9'-fluorene]-2'-yl]ethenyl]carbazole
CID 59236473
3-[7-[9,9-dimethyl-7-(9-naphthalen-1-ylcarbazol-3-yl)fluoren-2-yl]-9,9-dimethylfluoren-2-yl]-9-naphthalen-1-ylcarbazole
CID 59236166
9-naphthalen-1-yl-3-[4-[7'-[7'-[4-(9-naphthalen-1-ylcarbazol-3-yl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]-9,9'-spirobi[fluorene]-2'-yl]phenyl]carbazole
CID 59236395
9-naphthalen-2-yl-3-[4-[7'-[4-(9-naphthalen-2-ylcarbazol-3-yl)phenyl]spiro[cyclopentane-1,9'-fluorene]-2'-yl]phenyl]carbazole
CID 59236268
3-[4-[9,9-dimethyl-7-[4-(9-naphthalen-1-ylcarbazol-3-yl)naphthalen-1-yl]fluoren-2-yl]naphthalen-1-yl]-9-naphthalen-1-ylcarbazole
CID 59236729
3-[4-[9,9-dimethyl-7-(9-naphthalen-1-ylcarbazol-3-yl)fluoren-2-yl]phenyl]-9-phenylcarbazole
CID 59236549
3-[4-[7-[9,9-dimethyl-7-(9-naphthalen-1-ylcarbazol-3-yl)fluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-9-phenylcarbazole
CID 59236669
3-(9-naphthalen-1-ylcarbazol-3-yl)-9-(4-phenylnaphthalen-1-yl)carbazole
CID 118581890
3-(7'-carbazol-9-yl-9,9'-spirobi[fluorene]-2'-yl)-9-naphthalen-1-ylcarbazole;3-(7'-carbazol-9-yl-9,9'-spirobi[fluorene]-2'-yl)-9-(4-phenylphenyl)carbazole
CID 158661132
3-[1,1,2,2,3,3-hexamethyl-6-(3-phenylphenyl)inden-5-yl]-9-naphthalen-1-ylcarbazole
CID 170567805
3-(9-naphthalen-1-ylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole;9-(4-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-3-yl]carbazole
CID 159733846
9'-(9-phenylcarbazol-2-yl)-5'-(3-phenylphenyl)spiro[cyclohexane-1,11'-indeno[1,2-b]carbazole]
CID 146757100

Frequently Asked Questions

What is the IUPAC name of CID 59236104?
The IUPAC name of CID 59236104 (CID 59236104) is not available.
What is the SMILES notation for CID 59236104?
The canonical SMILES for CID 59236104 is c1ccc2c(-n3c4ccccc4c4cc(-c5ccc(-c6ccc7c(c6)C6(CCCC6)c6cc8c(cc6-7)C6(CCCC6)c6cc(-c7ccc(-c9ccc%10c(c9)c9ccccc9n%10-c9cccc%10ccccc9%10)cc7)ccc6-8)cc5)ccc43)cccc2c1.
What is the InChIKey of CID 59236104?
The InChIKey is MRHNSXLXTNBWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H60N2/c1-3-19-63-57(15-1)17-13-25-77(63)85-79-23-7-5-21-67(79)71-47-59(37-41-81(71)85)53-27-31-55(32-28-53)61-35-39-65-69-51-76-70(52-75(69)83(73(65)49-61)43-9-10-44-83)66-40-36-62(50-74(66)84(76)45-11-12-46-84)56-33-29-54(30-34-56)60-38-42-82-72(48-60)68-22-6-8-24-80(68)86(82)78-26-14-18-58-16-2-4-20-64(58)78/h1-8,13-42,47-52H,9-12,43-46H2.
What are the key properties of CID 59236104?
CID 59236104 has a molecular weight of 1097.42 g/mol, XLogP of 22.54, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59236104 is sourced from PubChem (CID 59236104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).