2,7-bis(7-tert-butylpyren-1-yl)-9-methylcarbazole

C53H43N — CID 59736353

IUPAC2,7-bis(7-tert-butylpyren-1-yl)-9-methylcarbazole
SMILESCn1c2cc(-c3ccc4ccc5cc(C(C)(C)C)cc6ccc3c4c56)ccc2c2ccc(-c3ccc4ccc5cc(C(C)(C)C)cc6ccc3c4c56)cc21
InChIInChI=1S/C53H43N/c1-52(2,3)38-24-34-10-8-30-12-18-40(44-22-16-36(26-38)48(34)50(30)44)32-14-20-42-43-21-15-33(29-47(43)54(7)46(42)28-32)41-19-13-31-9-11-35-25-39(53(4,5)6)27-37-17-23-45(41)51(31)49(35)37/h8-29H,1-7H3
InChIKeyIFCUTIKBEULZRC-UHFFFAOYSA-N
MW693.93 g/mol
LogP15.06
Rot. Bonds2

About 2,7-bis(7-tert-butylpyren-1-yl)-9-methylcarbazole

2,7-bis(7-tert-butylpyren-1-yl)-9-methylcarbazole (PubChem CID 59736353) has the molecular formula C53H43N and a molecular weight of 693.93 g/mol. Its IUPAC name is 2,7-bis(7-tert-butylpyren-1-yl)-9-methylcarbazole.

Molecular Properties

Compound Name2,7-bis(7-tert-butylpyren-1-yl)-9-methylcarbazole
PubChem CID59736353
Molecular FormulaC53H43N
Molecular Weight693.93 g/mol
Exact Mass693.34
IUPAC Name2,7-bis(7-tert-butylpyren-1-yl)-9-methylcarbazole
SMILESCn1c2cc(-c3ccc4ccc5cc(C(C)(C)C)cc6ccc3c4c56)ccc2c2ccc(-c3ccc4ccc5cc(C(C)(C)C)cc6ccc3c4c56)cc21
InChIInChI=1S/C53H43N/c1-52(2,3)38-24-34-10-8-30-12-18-40(44-22-16-36(26-38)48(34)50(30)44)32-14-20-42-43-21-15-33(29-47(43)54(7)46(42)28-32)41-19-13-31-9-11-35-25-39(53(4,5)6)27-37-17-23-45(41)51(31)49(35)37/h8-29H,1-7H3
InChIKeyIFCUTIKBEULZRC-UHFFFAOYSA-N
XLogP15.06
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.93
LogP ≤ 515.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1-[3,5-bis(7-tert-butylpyren-1-yl)phenyl]-7-tert-butylpyrene;1-[3,5-di(pyren-1-yl)phenyl]pyrene;1-[4-(4-pyren-1-ylphenyl)phenyl]pyrene;1-(4-pyren-1-ylphenyl)pyrene
CID 160998212
2-(7-tert-butylpyren-1-yl)-8-(8-pyren-1-yldibenzofuran-2-yl)dibenzofuran
CID 58556266
2-(7-tert-butylpyren-1-yl)-9-phenyl-7-pyridin-2-ylcarbazole
CID 59736368
7-tert-butyl-1-(6-phenanthren-1-ylnaphthalen-2-yl)pyrene
CID 59629654
2-[4-(7-tert-butylpyren-1-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 89348800
7-tert-butyl-1-[7-[7-(7-tert-butylpyren-1-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]pyrene;7-tert-butyl-1-[7-(7-tert-butylpyren-1-yl)-9,9-dimethylfluoren-2-yl]pyrene;1-[7-[7-[7-(7-tert-butylpyren-1-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-7-methylpyrene
CID 158674016
2-(7-tert-butylpyren-1-yl)-6-[8-(7-tert-butylpyren-1-yl)dibenzofuran-2-yl]dibenzofuran
CID 58556362
2,7-bis(2,7-ditert-butylpyren-4-yl)-9-phenylcarbazole
CID 59736370
1-[3,5-bis(3,5-ditert-butylphenyl)phenyl]pyrene
CID 178182217
6-(7-tert-butylpyren-1-yl)pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaene
CID 59845238
5-[7-(7-tert-butylpyren-1-yl)-9,9-dimethylfluoren-2-yl]benzo[c]phenanthrene
CID 58390243
8-[3-[3-(7-tert-butylpyren-1-yl)phenyl]phenyl]-19,19-dimethylpentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaene
CID 123649373

Frequently Asked Questions

What is the IUPAC name of 2,7-bis(7-tert-butylpyren-1-yl)-9-methylcarbazole?
The IUPAC name of 2,7-bis(7-tert-butylpyren-1-yl)-9-methylcarbazole (CID 59736353) is 2,7-bis(7-tert-butylpyren-1-yl)-9-methylcarbazole.
What is the SMILES notation for 2,7-bis(7-tert-butylpyren-1-yl)-9-methylcarbazole?
The canonical SMILES for 2,7-bis(7-tert-butylpyren-1-yl)-9-methylcarbazole is Cn1c2cc(-c3ccc4ccc5cc(C(C)(C)C)cc6ccc3c4c56)ccc2c2ccc(-c3ccc4ccc5cc(C(C)(C)C)cc6ccc3c4c56)cc21.
What is the InChIKey of 2,7-bis(7-tert-butylpyren-1-yl)-9-methylcarbazole?
The InChIKey is IFCUTIKBEULZRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H43N/c1-52(2,3)38-24-34-10-8-30-12-18-40(44-22-16-36(26-38)48(34)50(30)44)32-14-20-42-43-21-15-33(29-47(43)54(7)46(42)28-32)41-19-13-31-9-11-35-25-39(53(4,5)6)27-37-17-23-45(41)51(31)49(35)37/h8-29H,1-7H3.
What are the key properties of 2,7-bis(7-tert-butylpyren-1-yl)-9-methylcarbazole?
2,7-bis(7-tert-butylpyren-1-yl)-9-methylcarbazole has a molecular weight of 693.93 g/mol, XLogP of 15.06, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis(7-tert-butylpyren-1-yl)-9-methylcarbazole is sourced from PubChem (CID 59736353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).