3,6-dibromo-N,N-bis[4-(9,9-dimethylfluoren-2-yl)phenyl]-10-phenylanthracen-9-amine

C62H45Br2N — CID 142733125

IUPAC3,6-dibromo-N,N-bis[4-(9,9-dimethylfluoren-2-yl)phenyl]-10-phenylanthracen-9-amine
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc(N(c4ccc(-c5ccc6c(c5)C(C)(C)c5ccccc5-6)cc4)c4c5ccc(Br)cc5c(-c5ccccc5)c5cc(Br)ccc45)cc3)cc21
InChIInChI=1S/C62H45Br2N/c1-61(2)55-16-10-8-14-47(55)49-30-22-41(34-57(49)61)38-18-26-45(27-19-38)65(46-28-20-39(21-29-46)42-23-31-50-48-15-9-11-17-56(48)62(3,4)58(50)35-42)60-51-32-24-43(63)36-53(51)59(40-12-6-5-7-13-40)54-37-44(64)25-33-52(54)60/h5-37H,1-4H3
InChIKeyCJPWCRBBXIPSKR-UHFFFAOYSA-N
MW963.86 g/mol
LogP18.60
Rot. Bonds6

About 3,6-dibromo-N,N-bis[4-(9,9-dimethylfluoren-2-yl)phenyl]-10-phenylanthracen-9-amine

3,6-dibromo-N,N-bis[4-(9,9-dimethylfluoren-2-yl)phenyl]-10-phenylanthracen-9-amine (PubChem CID 142733125) has the molecular formula C62H45Br2N and a molecular weight of 963.86 g/mol. Its IUPAC name is 3,6-dibromo-N,N-bis[4-(9,9-dimethylfluoren-2-yl)phenyl]-10-phenylanthracen-9-amine.

Molecular Properties

Compound Name3,6-dibromo-N,N-bis[4-(9,9-dimethylfluoren-2-yl)phenyl]-10-phenylanthracen-9-amine
PubChem CID142733125
Molecular FormulaC62H45Br2N
Molecular Weight963.86 g/mol
Exact Mass961.19
IUPAC Name3,6-dibromo-N,N-bis[4-(9,9-dimethylfluoren-2-yl)phenyl]-10-phenylanthracen-9-amine
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc(N(c4ccc(-c5ccc6c(c5)C(C)(C)c5ccccc5-6)cc4)c4c5ccc(Br)cc5c(-c5ccccc5)c5cc(Br)ccc45)cc3)cc21
InChIInChI=1S/C62H45Br2N/c1-61(2)55-16-10-8-14-47(55)49-30-22-41(34-57(49)61)38-18-26-45(27-19-38)65(46-28-20-39(21-29-46)42-23-31-50-48-15-9-11-17-56(48)62(3,4)58(50)35-42)60-51-32-24-43(63)36-53(51)59(40-12-6-5-7-13-40)54-37-44(64)25-33-52(54)60/h5-37H,1-4H3
InChIKeyCJPWCRBBXIPSKR-UHFFFAOYSA-N
XLogP18.60
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500963.86
LogP ≤ 518.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

17-bromo-10,10-dimethyl-14,21-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 58175387
N,N-bis[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-phenylaniline
CID 59757697
N-(9,9-dimethylfluoren-2-yl)-10-(4-phenylphenyl)-N-[4-[4-(3-phenylphenyl)phenyl]phenyl]phenanthren-9-amine
CID 155304244
N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 118146254
14-N,21-N-bis(9,9-dimethylfluoren-2-yl)-10,10-dimethyl-14-N,21-N-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene-14,21-diamine
CID 88555488
N,N-bis(4-bromophenyl)-3-(9,9-dimethylfluoren-2-yl)-4-(4-phenylphenyl)aniline
CID 153294011
N,N-bis[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-phenylaniline;N,N-bis[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-(4-phenylphenyl)aniline;4-(9,9-dimethylfluoren-2-yl)-N,N-bis[4-(9,9-dimethylfluoren-2-yl)phenyl]aniline;N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N,4-diphenylaniline;N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline;4-(2-phenylphenyl)-N,N-bis[4-(2-phenylphenyl)phenyl]aniline
CID 159257633
2-bromo-7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluorene
CID 58939597
8,13-bis(3,5-diphenylphenyl)-N,N,6-triphenylbenzo[a]tetracen-5-amine;8-(9,9-dimethylfluoren-2-yl)-13-(9,9-dimethylfluoren-3-yl)-N,N,6-triphenylbenzo[a]tetracen-5-amine;N,N,6-triphenyl-8,13-bis(4-phenylphenyl)benzo[a]tetracen-5-amine
CID 158923268
N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-6-phenyl-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-5-amine
CID 169280286
N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-3-amine
CID 158242505
10-N,10-N-bis[3-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]-9-N-naphthalen-2-yl-9-N-phenylanthracene-9,10-diamine
CID 138667147

Frequently Asked Questions

What is the IUPAC name of 3,6-dibromo-N,N-bis[4-(9,9-dimethylfluoren-2-yl)phenyl]-10-phenylanthracen-9-amine?
The IUPAC name of 3,6-dibromo-N,N-bis[4-(9,9-dimethylfluoren-2-yl)phenyl]-10-phenylanthracen-9-amine (CID 142733125) is 3,6-dibromo-N,N-bis[4-(9,9-dimethylfluoren-2-yl)phenyl]-10-phenylanthracen-9-amine.
What is the SMILES notation for 3,6-dibromo-N,N-bis[4-(9,9-dimethylfluoren-2-yl)phenyl]-10-phenylanthracen-9-amine?
The canonical SMILES for 3,6-dibromo-N,N-bis[4-(9,9-dimethylfluoren-2-yl)phenyl]-10-phenylanthracen-9-amine is CC1(C)c2ccccc2-c2ccc(-c3ccc(N(c4ccc(-c5ccc6c(c5)C(C)(C)c5ccccc5-6)cc4)c4c5ccc(Br)cc5c(-c5ccccc5)c5cc(Br)ccc45)cc3)cc21.
What is the InChIKey of 3,6-dibromo-N,N-bis[4-(9,9-dimethylfluoren-2-yl)phenyl]-10-phenylanthracen-9-amine?
The InChIKey is CJPWCRBBXIPSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H45Br2N/c1-61(2)55-16-10-8-14-47(55)49-30-22-41(34-57(49)61)38-18-26-45(27-19-38)65(46-28-20-39(21-29-46)42-23-31-50-48-15-9-11-17-56(48)62(3,4)58(50)35-42)60-51-32-24-43(63)36-53(51)59(40-12-6-5-7-13-40)54-37-44(64)25-33-52(54)60/h5-37H,1-4H3.
What are the key properties of 3,6-dibromo-N,N-bis[4-(9,9-dimethylfluoren-2-yl)phenyl]-10-phenylanthracen-9-amine?
3,6-dibromo-N,N-bis[4-(9,9-dimethylfluoren-2-yl)phenyl]-10-phenylanthracen-9-amine has a molecular weight of 963.86 g/mol, XLogP of 18.60, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dibromo-N,N-bis[4-(9,9-dimethylfluoren-2-yl)phenyl]-10-phenylanthracen-9-amine is sourced from PubChem (CID 142733125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).