N,N-bis(4-bromophenyl)-4-butan-2-ylaniline;2,7-dibromo-9,9-bis(pent-4-enyl)fluorene

C45H45Br4N — CID 159894360

IUPACN,N-bis(4-bromophenyl)-4-butan-2-ylaniline;2,7-dibromo-9,9-bis(pent-4-enyl)fluorene
SMILESC=CCCCC1(CCCC=C)c2cc(Br)ccc2-c2ccc(Br)cc21.CCC(C)c1ccc(N(c2ccc(Br)cc2)c2ccc(Br)cc2)cc1
InChIInChI=1S/C23H24Br2.C22H21Br2N/c1-3-5-7-13-23(14-8-6-4-2)21-15-17(24)9-11-19(21)20-12-10-18(25)16-22(20)23;1-3-16(2)17-4-10-20(11-5-17)25(21-12-6-18(23)7-13-21)22-14-8-19(24)9-15-22/h3-4,9-12,15-16H,1-2,5-8,13-14H2;4-16H,3H2,1-2H3
InChIKeyNVDQMHKIZZLQCB-UHFFFAOYSA-N
MW919.48 g/mol
LogP16.39
Rot. Bonds13

About N,N-bis(4-bromophenyl)-4-butan-2-ylaniline;2,7-dibromo-9,9-bis(pent-4-enyl)fluorene

N,N-bis(4-bromophenyl)-4-butan-2-ylaniline;2,7-dibromo-9,9-bis(pent-4-enyl)fluorene (PubChem CID 159894360) has the molecular formula C45H45Br4N and a molecular weight of 919.48 g/mol. Its IUPAC name is N,N-bis(4-bromophenyl)-4-butan-2-ylaniline;2,7-dibromo-9,9-bis(pent-4-enyl)fluorene.

Molecular Properties

Compound NameN,N-bis(4-bromophenyl)-4-butan-2-ylaniline;2,7-dibromo-9,9-bis(pent-4-enyl)fluorene
PubChem CID159894360
Molecular FormulaC45H45Br4N
Molecular Weight919.48 g/mol
Exact Mass915.03
IUPAC NameN,N-bis(4-bromophenyl)-4-butan-2-ylaniline;2,7-dibromo-9,9-bis(pent-4-enyl)fluorene
SMILESC=CCCCC1(CCCC=C)c2cc(Br)ccc2-c2ccc(Br)cc21.CCC(C)c1ccc(N(c2ccc(Br)cc2)c2ccc(Br)cc2)cc1
InChIInChI=1S/C23H24Br2.C22H21Br2N/c1-3-5-7-13-23(14-8-6-4-2)21-15-17(24)9-11-19(21)20-12-10-18(25)16-22(20)23;1-3-16(2)17-4-10-20(11-5-17)25(21-12-6-18(23)7-13-21)22-14-8-19(24)9-15-22/h3-4,9-12,15-16H,1-2,5-8,13-14H2;4-16H,3H2,1-2H3
InChIKeyNVDQMHKIZZLQCB-UHFFFAOYSA-N
XLogP16.39
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500919.48
LogP ≤ 516.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-N,2-N,7-N,7-N-tetrakis(4-bromophenyl)-9,9-dihexylfluorene-2,7-diamine
CID 134849382
7-butan-2-yl-N-[4-(9,9-dioctyl-7-phenylfluoren-2-yl)phenyl]-9,9-dioctyl-N-phenylfluoren-2-amine
CID 126629992
2,7-di(butan-2-yl)-9,9-bis(prop-2-enyl)fluorene
CID 178181302
2-N,7-N-bis(4-bromophenyl)-9,9-dioctyl-2-N,7-N-diphenylfluorene-2,7-diamine
CID 59533074
2,7-dibromo-9-heptyl-9-hexylfluorene
CID 170123395
N-[4-[7-[4-[N-(4-butan-2-ylphenyl)-4-(9,9-dihexyl-7-phenylfluoren-2-yl)anilino]phenyl]-9,9-dihexylfluoren-2-yl]phenyl]-N-[4-(4-ethenylphenoxy)phenyl]-4-methylaniline
CID 88559551
N,N-bis(4-bromophenyl)-4-butan-2-ylaniline;2-[4-[12,12-dioctyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indeno[1,2-b]fluoren-6-yl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-[6,6,12,12-tetraoctyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indeno[1,2-b]fluoren-8-yl]-1,3,2-dioxaborolane
CID 157150086
N,N-bis(4-bromophenyl)-4-butan-2-ylaniline;2-[2,7-bis(1,3,2-dioxaborolan-2-yl)-9-propylfluoren-9-yl]-N,N-dimethylethanamine;bis(N-(4-butan-2-ylphenyl)-N-[4-[9-[2-(dimethylamino)ethyl]-7-methyl-9-propylfluoren-2-yl]phenyl]-4-methylaniline)
CID 160957148
N-[4-(7-butan-2-yl-9,9-dioctylfluoren-2-yl)phenyl]-N-(4-methylphenyl)-9,9-dioctylfluoren-2-amine;2-N-[4-(7-butan-2-yl-9,9-dioctylfluoren-2-yl)phenyl]-2-N,7-N,7-N-tris(4-methylphenyl)-9,9-dioctylfluorene-2,7-diamine
CID 158073816
2-N,7-N-bis(4-butan-2-ylphenyl)-2-N-[4-(4-ethyl-3-methylhexan-3-yl)phenyl]-7-N-[4-(2-methylpentan-2-yl)phenyl]-9,9-dioctylfluorene-2,7-diamine
CID 143635456
N,N-bis(4-bromophenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine;N,N-bis(4-bromophenyl)-4-butan-2-ylaniline;2,4-bis(4-bromophenyl)-6-(4-hexylphenyl)-1,3,5-triazine;2-[7-(1,3,2-dioxaborolan-2-yl)-9,9-dioctylfluoren-2-yl]-1,3,2-dioxaborolane
CID 161045286
7-bromo-9,9-diethyl-N,N-diphenylfluoren-2-amine
CID 18694816

Frequently Asked Questions

What is the IUPAC name of N,N-bis(4-bromophenyl)-4-butan-2-ylaniline;2,7-dibromo-9,9-bis(pent-4-enyl)fluorene?
The IUPAC name of N,N-bis(4-bromophenyl)-4-butan-2-ylaniline;2,7-dibromo-9,9-bis(pent-4-enyl)fluorene (CID 159894360) is N,N-bis(4-bromophenyl)-4-butan-2-ylaniline;2,7-dibromo-9,9-bis(pent-4-enyl)fluorene.
What is the SMILES notation for N,N-bis(4-bromophenyl)-4-butan-2-ylaniline;2,7-dibromo-9,9-bis(pent-4-enyl)fluorene?
The canonical SMILES for N,N-bis(4-bromophenyl)-4-butan-2-ylaniline;2,7-dibromo-9,9-bis(pent-4-enyl)fluorene is C=CCCCC1(CCCC=C)c2cc(Br)ccc2-c2ccc(Br)cc21.CCC(C)c1ccc(N(c2ccc(Br)cc2)c2ccc(Br)cc2)cc1.
What is the InChIKey of N,N-bis(4-bromophenyl)-4-butan-2-ylaniline;2,7-dibromo-9,9-bis(pent-4-enyl)fluorene?
The InChIKey is NVDQMHKIZZLQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Br2.C22H21Br2N/c1-3-5-7-13-23(14-8-6-4-2)21-15-17(24)9-11-19(21)20-12-10-18(25)16-22(20)23;1-3-16(2)17-4-10-20(11-5-17)25(21-12-6-18(23)7-13-21)22-14-8-19(24)9-15-22/h3-4,9-12,15-16H,1-2,5-8,13-14H2;4-16H,3H2,1-2H3.
What are the key properties of N,N-bis(4-bromophenyl)-4-butan-2-ylaniline;2,7-dibromo-9,9-bis(pent-4-enyl)fluorene?
N,N-bis(4-bromophenyl)-4-butan-2-ylaniline;2,7-dibromo-9,9-bis(pent-4-enyl)fluorene has a molecular weight of 919.48 g/mol, XLogP of 16.39, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(4-bromophenyl)-4-butan-2-ylaniline;2,7-dibromo-9,9-bis(pent-4-enyl)fluorene is sourced from PubChem (CID 159894360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).