N-[4-[5-[5-bis(2,4,6-trimethylphenyl)boranylthiophen-2-yl]thiophen-2-yl]phenyl]-N-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-amine

C62H56BNS2 — CID 101174918

IUPACN-[4-[5-[5-bis(2,4,6-trimethylphenyl)boranylthiophen-2-yl]thiophen-2-yl]phenyl]-N-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-amine
SMILESCc1cc(C)c(B(c2ccc(-c3ccc(-c4ccc(N(c5ccc6c(c5)C(C)(C)c5ccccc5-6)c5ccc6c(c5)C(C)(C)c5ccccc5-6)cc4)s3)s2)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C62H56BNS2/c1-37-31-39(3)59(40(4)32-37)63(60-41(5)33-38(2)34-42(60)6)58-30-29-57(66-58)56-28-27-55(65-56)43-19-21-44(22-20-43)64(45-23-25-49-47-15-11-13-17-51(47)61(7,8)53(49)35-45)46-24-26-50-48-16-12-14-18-52(48)62(9,10)54(50)36-46/h11-36H,1-10H3
InChIKeyOUIBIPHQNOQVIG-UHFFFAOYSA-N
MW890.08 g/mol
LogP15.59
Rot. Bonds8

About N-[4-[5-[5-bis(2,4,6-trimethylphenyl)boranylthiophen-2-yl]thiophen-2-yl]phenyl]-N-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-amine

N-[4-[5-[5-bis(2,4,6-trimethylphenyl)boranylthiophen-2-yl]thiophen-2-yl]phenyl]-N-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-amine (PubChem CID 101174918) has the molecular formula C62H56BNS2 and a molecular weight of 890.08 g/mol. Its IUPAC name is N-[4-[5-[5-bis(2,4,6-trimethylphenyl)boranylthiophen-2-yl]thiophen-2-yl]phenyl]-N-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-amine.

Molecular Properties

Compound NameN-[4-[5-[5-bis(2,4,6-trimethylphenyl)boranylthiophen-2-yl]thiophen-2-yl]phenyl]-N-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-amine
PubChem CID101174918
Molecular FormulaC62H56BNS2
Molecular Weight890.08 g/mol
Exact Mass889.39
IUPAC NameN-[4-[5-[5-bis(2,4,6-trimethylphenyl)boranylthiophen-2-yl]thiophen-2-yl]phenyl]-N-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-amine
SMILESCc1cc(C)c(B(c2ccc(-c3ccc(-c4ccc(N(c5ccc6c(c5)C(C)(C)c5ccccc5-6)c5ccc6c(c5)C(C)(C)c5ccccc5-6)cc4)s3)s2)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C62H56BNS2/c1-37-31-39(3)59(40(4)32-37)63(60-41(5)33-38(2)34-42(60)6)58-30-29-57(66-58)56-28-27-55(65-56)43-19-21-44(22-20-43)64(45-23-25-49-47-15-11-13-17-51(47)61(7,8)53(49)35-45)46-24-26-50-48-16-12-14-18-52(48)62(9,10)54(50)36-46/h11-36H,1-10H3
InChIKeyOUIBIPHQNOQVIG-UHFFFAOYSA-N
XLogP15.59
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500890.08
LogP ≤ 515.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[5-bis(2,4,6-trimethylphenyl)boranylthiophen-2-yl]thiophen-2-yl]phenyl]-N-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-amine?
The IUPAC name of N-[4-[5-[5-bis(2,4,6-trimethylphenyl)boranylthiophen-2-yl]thiophen-2-yl]phenyl]-N-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-amine (CID 101174918) is N-[4-[5-[5-bis(2,4,6-trimethylphenyl)boranylthiophen-2-yl]thiophen-2-yl]phenyl]-N-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-amine.
What is the SMILES notation for N-[4-[5-[5-bis(2,4,6-trimethylphenyl)boranylthiophen-2-yl]thiophen-2-yl]phenyl]-N-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-amine?
The canonical SMILES for N-[4-[5-[5-bis(2,4,6-trimethylphenyl)boranylthiophen-2-yl]thiophen-2-yl]phenyl]-N-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-amine is Cc1cc(C)c(B(c2ccc(-c3ccc(-c4ccc(N(c5ccc6c(c5)C(C)(C)c5ccccc5-6)c5ccc6c(c5)C(C)(C)c5ccccc5-6)cc4)s3)s2)c2c(C)cc(C)cc2C)c(C)c1.
What is the InChIKey of N-[4-[5-[5-bis(2,4,6-trimethylphenyl)boranylthiophen-2-yl]thiophen-2-yl]phenyl]-N-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-amine?
The InChIKey is OUIBIPHQNOQVIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H56BNS2/c1-37-31-39(3)59(40(4)32-37)63(60-41(5)33-38(2)34-42(60)6)58-30-29-57(66-58)56-28-27-55(65-56)43-19-21-44(22-20-43)64(45-23-25-49-47-15-11-13-17-51(47)61(7,8)53(49)35-45)46-24-26-50-48-16-12-14-18-52(48)62(9,10)54(50)36-46/h11-36H,1-10H3.
What are the key properties of N-[4-[5-[5-bis(2,4,6-trimethylphenyl)boranylthiophen-2-yl]thiophen-2-yl]phenyl]-N-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-amine?
N-[4-[5-[5-bis(2,4,6-trimethylphenyl)boranylthiophen-2-yl]thiophen-2-yl]phenyl]-N-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-amine has a molecular weight of 890.08 g/mol, XLogP of 15.59, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[5-bis(2,4,6-trimethylphenyl)boranylthiophen-2-yl]thiophen-2-yl]phenyl]-N-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-amine is sourced from PubChem (CID 101174918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).