3-[(9,9-dimethylfluoren-2-yl)-phenylboranyl]-N,N-bis(4-phenylphenyl)benzo[l]pyren-8-amine

C65H46BN — CID 140718775

IUPAC3-[(9,9-dimethylfluoren-2-yl)-phenylboranyl]-N,N-bis(4-phenylphenyl)benzo[l]pyren-8-amine
SMILESCC1(C)c2ccccc2-c2ccc(B(c3ccccc3)c3ccc4c5ccccc5c5c(N(c6ccc(-c7ccccc7)cc6)c6ccc(-c7ccccc7)cc6)ccc6ccc3c4c65)cc21
InChIInChI=1S/C65H46BN/c1-65(2)58-25-15-14-23-53(58)54-38-32-49(42-59(54)65)66(48-20-10-5-11-21-48)60-40-39-56-52-22-12-13-24-55(52)64-61(41-31-47-30-37-57(60)63(56)62(47)64)67(50-33-26-45(27-34-50)43-16-6-3-7-17-43)51-35-28-46(29-36-51)44-18-8-4-9-19-44/h3-42H,1-2H3
InChIKeyJILGBTDUBKBXEA-UHFFFAOYSA-N
MW851.90 g/mol
LogP15.36
Rot. Bonds8

About 3-[(9,9-dimethylfluoren-2-yl)-phenylboranyl]-N,N-bis(4-phenylphenyl)benzo[l]pyren-8-amine

3-[(9,9-dimethylfluoren-2-yl)-phenylboranyl]-N,N-bis(4-phenylphenyl)benzo[l]pyren-8-amine (PubChem CID 140718775) has the molecular formula C65H46BN and a molecular weight of 851.90 g/mol. Its IUPAC name is 3-[(9,9-dimethylfluoren-2-yl)-phenylboranyl]-N,N-bis(4-phenylphenyl)benzo[l]pyren-8-amine.

Molecular Properties

Compound Name3-[(9,9-dimethylfluoren-2-yl)-phenylboranyl]-N,N-bis(4-phenylphenyl)benzo[l]pyren-8-amine
PubChem CID140718775
Molecular FormulaC65H46BN
Molecular Weight851.90 g/mol
Exact Mass851.37
IUPAC Name3-[(9,9-dimethylfluoren-2-yl)-phenylboranyl]-N,N-bis(4-phenylphenyl)benzo[l]pyren-8-amine
SMILESCC1(C)c2ccccc2-c2ccc(B(c3ccccc3)c3ccc4c5ccccc5c5c(N(c6ccc(-c7ccccc7)cc6)c6ccc(-c7ccccc7)cc6)ccc6ccc3c4c65)cc21
InChIInChI=1S/C65H46BN/c1-65(2)58-25-15-14-23-53(58)54-38-32-49(42-59(54)65)66(48-20-10-5-11-21-48)60-40-39-56-52-22-12-13-24-55(52)64-61(41-31-47-30-37-57(60)63(56)62(47)64)67(50-33-26-45(27-34-50)43-16-6-3-7-17-43)51-35-28-46(29-36-51)44-18-8-4-9-19-44/h3-42H,1-2H3
InChIKeyJILGBTDUBKBXEA-UHFFFAOYSA-N
XLogP15.36
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.90
LogP ≤ 515.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

3-bis(4-phenylphenyl)boranyl-N-naphthalen-1-yl-N-phenylbenzo[l]pyren-8-amine
CID 140718772
N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-phenylheptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaen-19-amine
CID 167411485
N-(9,9-dimethylfluoren-2-yl)-3-phenyl-N-(4-phenylphenyl)triphenylen-1-amine
CID 177294804
N-(9,9-dimethylfluoren-2-yl)-N-(4-naphthalen-2-ylphenyl)-2-[2-(2-phenylphenyl)phenyl]triphenylen-1-amine
CID 177294696
9,9-dimethyl-N-[2-(10-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine
CID 177100227
9,9-dimethyl-N-phenyl-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]naphthalen-1-yl]fluoren-2-amine
CID 59221599
9,9-dimethyl-2,7-dinaphthalen-2-ylfluorene;N-[4-[4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine;1,8-diphenylphenanthrene
CID 162212406
1-N-(9,9-dimethylfluoren-2-yl)-4-N-phenyl-4-N-(1-phenylnaphthalen-2-yl)-1-N-(4-phenylphenyl)benzene-1,4-diamine
CID 176611732
N-(9,9-dimethylfluoren-2-yl)-N-(6-phenylnaphthalen-2-yl)phenanthren-9-amine
CID 134464876
N-(9,9-dimethylfluoren-2-yl)-N-[4-(4-phenylphenyl)phenyl]heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaen-4-amine
CID 167412224
N-(7,7-dimethyl-9-phenylbenzo[a]phenalen-1-yl)-N-(4-phenylphenyl)triphenylen-2-amine
CID 167232118
N,N-bis[4-[4-(N-phenylanilino)phenyl]phenyl]naphthalen-1-amine;N,N-bis[4-[4-(N-phenylanilino)phenyl]phenyl]naphthalen-2-amine;9,9-dimethyl-N,N-bis[4-[4-(N-phenylanilino)phenyl]phenyl]fluoren-2-amine
CID 160741584

Frequently Asked Questions

What is the IUPAC name of 3-[(9,9-dimethylfluoren-2-yl)-phenylboranyl]-N,N-bis(4-phenylphenyl)benzo[l]pyren-8-amine?
The IUPAC name of 3-[(9,9-dimethylfluoren-2-yl)-phenylboranyl]-N,N-bis(4-phenylphenyl)benzo[l]pyren-8-amine (CID 140718775) is 3-[(9,9-dimethylfluoren-2-yl)-phenylboranyl]-N,N-bis(4-phenylphenyl)benzo[l]pyren-8-amine.
What is the SMILES notation for 3-[(9,9-dimethylfluoren-2-yl)-phenylboranyl]-N,N-bis(4-phenylphenyl)benzo[l]pyren-8-amine?
The canonical SMILES for 3-[(9,9-dimethylfluoren-2-yl)-phenylboranyl]-N,N-bis(4-phenylphenyl)benzo[l]pyren-8-amine is CC1(C)c2ccccc2-c2ccc(B(c3ccccc3)c3ccc4c5ccccc5c5c(N(c6ccc(-c7ccccc7)cc6)c6ccc(-c7ccccc7)cc6)ccc6ccc3c4c65)cc21.
What is the InChIKey of 3-[(9,9-dimethylfluoren-2-yl)-phenylboranyl]-N,N-bis(4-phenylphenyl)benzo[l]pyren-8-amine?
The InChIKey is JILGBTDUBKBXEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H46BN/c1-65(2)58-25-15-14-23-53(58)54-38-32-49(42-59(54)65)66(48-20-10-5-11-21-48)60-40-39-56-52-22-12-13-24-55(52)64-61(41-31-47-30-37-57(60)63(56)62(47)64)67(50-33-26-45(27-34-50)43-16-6-3-7-17-43)51-35-28-46(29-36-51)44-18-8-4-9-19-44/h3-42H,1-2H3.
What are the key properties of 3-[(9,9-dimethylfluoren-2-yl)-phenylboranyl]-N,N-bis(4-phenylphenyl)benzo[l]pyren-8-amine?
3-[(9,9-dimethylfluoren-2-yl)-phenylboranyl]-N,N-bis(4-phenylphenyl)benzo[l]pyren-8-amine has a molecular weight of 851.90 g/mol, XLogP of 15.36, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(9,9-dimethylfluoren-2-yl)-phenylboranyl]-N,N-bis(4-phenylphenyl)benzo[l]pyren-8-amine is sourced from PubChem (CID 140718775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).