N-[4-(5-bromo-3-hexylthiophen-2-yl)phenyl]-N-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-amine

C46H44BrNS — CID 58232982

IUPACN-[4-(5-bromo-3-hexylthiophen-2-yl)phenyl]-N-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-amine
SMILESCCCCCCc1cc(Br)sc1-c1ccc(N(c2ccc3c(c2)C(C)(C)c2ccccc2-3)c2ccc3c(c2)C(C)(C)c2ccccc2-3)cc1
InChIInChI=1S/C46H44BrNS/c1-6-7-8-9-14-31-27-43(47)49-44(31)30-19-21-32(22-20-30)48(33-23-25-37-35-15-10-12-17-39(35)45(2,3)41(37)28-33)34-24-26-38-36-16-11-13-18-40(36)46(4,5)42(38)29-34/h10-13,15-29H,6-9,14H2,1-5H3
InChIKeyDDVLWSFMHJOEOK-UHFFFAOYSA-N
MW722.84 g/mol
LogP14.38
Rot. Bonds9

About N-[4-(5-bromo-3-hexylthiophen-2-yl)phenyl]-N-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-amine

N-[4-(5-bromo-3-hexylthiophen-2-yl)phenyl]-N-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-amine (PubChem CID 58232982) has the molecular formula C46H44BrNS and a molecular weight of 722.84 g/mol. Its IUPAC name is N-[4-(5-bromo-3-hexylthiophen-2-yl)phenyl]-N-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-amine.

Molecular Properties

Compound NameN-[4-(5-bromo-3-hexylthiophen-2-yl)phenyl]-N-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-amine
PubChem CID58232982
Molecular FormulaC46H44BrNS
Molecular Weight722.84 g/mol
Exact Mass721.24
IUPAC NameN-[4-(5-bromo-3-hexylthiophen-2-yl)phenyl]-N-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-amine
SMILESCCCCCCc1cc(Br)sc1-c1ccc(N(c2ccc3c(c2)C(C)(C)c2ccccc2-3)c2ccc3c(c2)C(C)(C)c2ccccc2-3)cc1
InChIInChI=1S/C46H44BrNS/c1-6-7-8-9-14-31-27-43(47)49-44(31)30-19-21-32(22-20-30)48(33-23-25-37-35-15-10-12-17-39(35)45(2,3)41(37)28-33)34-24-26-38-36-16-11-13-18-40(36)46(4,5)42(38)29-34/h10-13,15-29H,6-9,14H2,1-5H3
InChIKeyDDVLWSFMHJOEOK-UHFFFAOYSA-N
XLogP14.38
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.84
LogP ≤ 514.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[7-[4-[N-(9,9-dimethylfluoren-2-yl)-4-[4-[4-[4-[4-(N-(9,9-dimethylfluoren-2-yl)anilino)-2-methylphenyl]phenyl]-2,5-dihexylphenyl]phenyl]-3-methylanilino]phenyl]-9,9-dimethylfluoren-2-yl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine
CID 155761610
5-[4-[5-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-3-hexylthiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-4-hexylthiophene-2-carbaldehyde
CID 141341869
CID 161281574
CID 161281574
4-N-(9,9-dimethylfluoren-2-yl)-1-N,1-N-diphenyl-4-N-[4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]benzene-1,4-diamine
CID 59025126
4-N,4-N-bis(9,9-dimethylfluoren-2-yl)-1-N,1-N-bis(4-phenylphenyl)benzene-1,4-diamine
CID 23561786
N-[4-[5-[5-[5-[5-[5-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]phenyl]-N-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-amine
CID 139939126
5-[7-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexyl-2H-thiophene-5-carbaldehyde
CID 87271681
N-[4-[4-(N-[3-ethyl-4-(2-ethylphenyl)phenyl]-4-phenylanilino)phenyl]phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 156525007
N-[4-[2-[4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine
CID 121298487
9,9-dimethyl-N,N-bis(4-methylphenyl)fluoren-2-amine
CID 11111910
N-[4-[3-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine
CID 169230595
N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 118146254

Frequently Asked Questions

What is the IUPAC name of N-[4-(5-bromo-3-hexylthiophen-2-yl)phenyl]-N-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-amine?
The IUPAC name of N-[4-(5-bromo-3-hexylthiophen-2-yl)phenyl]-N-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-amine (CID 58232982) is N-[4-(5-bromo-3-hexylthiophen-2-yl)phenyl]-N-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-amine.
What is the SMILES notation for N-[4-(5-bromo-3-hexylthiophen-2-yl)phenyl]-N-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-amine?
The canonical SMILES for N-[4-(5-bromo-3-hexylthiophen-2-yl)phenyl]-N-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-amine is CCCCCCc1cc(Br)sc1-c1ccc(N(c2ccc3c(c2)C(C)(C)c2ccccc2-3)c2ccc3c(c2)C(C)(C)c2ccccc2-3)cc1.
What is the InChIKey of N-[4-(5-bromo-3-hexylthiophen-2-yl)phenyl]-N-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-amine?
The InChIKey is DDVLWSFMHJOEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H44BrNS/c1-6-7-8-9-14-31-27-43(47)49-44(31)30-19-21-32(22-20-30)48(33-23-25-37-35-15-10-12-17-39(35)45(2,3)41(37)28-33)34-24-26-38-36-16-11-13-18-40(36)46(4,5)42(38)29-34/h10-13,15-29H,6-9,14H2,1-5H3.
What are the key properties of N-[4-(5-bromo-3-hexylthiophen-2-yl)phenyl]-N-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-amine?
N-[4-(5-bromo-3-hexylthiophen-2-yl)phenyl]-N-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-amine has a molecular weight of 722.84 g/mol, XLogP of 14.38, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-bromo-3-hexylthiophen-2-yl)phenyl]-N-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-amine is sourced from PubChem (CID 58232982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).