3-(9,9-dimethylfluoren-2-yl)-15-phenyl-10-(4-phenylphenyl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene

C47H33N — CID 123512270

IUPAC3-(9,9-dimethylfluoren-2-yl)-15-phenyl-10-(4-phenylphenyl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene
SMILESCC1(C)c2ccccc2-c2ccc(-c3cc4ccc5cc(-c6ccc(-c7ccccc7)cc6)cc6c5c4c(c3)n6-c3ccccc3)cc21
InChIInChI=1S/C47H33N/c1-47(2)41-16-10-9-15-39(41)40-24-23-33(27-42(40)47)37-26-35-22-21-34-25-36(32-19-17-31(18-20-32)30-11-5-3-6-12-30)28-43-45(34)46(35)44(29-37)48(43)38-13-7-4-8-14-38/h3-29H,1-2H3
InChIKeyFTXVBCXAGKAFFP-UHFFFAOYSA-N
MW611.79 g/mol
LogP12.68
Rot. Bonds4

About 3-(9,9-dimethylfluoren-2-yl)-15-phenyl-10-(4-phenylphenyl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene

3-(9,9-dimethylfluoren-2-yl)-15-phenyl-10-(4-phenylphenyl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene (PubChem CID 123512270) has the molecular formula C47H33N and a molecular weight of 611.79 g/mol. Its IUPAC name is 3-(9,9-dimethylfluoren-2-yl)-15-phenyl-10-(4-phenylphenyl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene.

Molecular Properties

Compound Name3-(9,9-dimethylfluoren-2-yl)-15-phenyl-10-(4-phenylphenyl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene
PubChem CID123512270
Molecular FormulaC47H33N
Molecular Weight611.79 g/mol
Exact Mass611.26
IUPAC Name3-(9,9-dimethylfluoren-2-yl)-15-phenyl-10-(4-phenylphenyl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene
SMILESCC1(C)c2ccccc2-c2ccc(-c3cc4ccc5cc(-c6ccc(-c7ccccc7)cc6)cc6c5c4c(c3)n6-c3ccccc3)cc21
InChIInChI=1S/C47H33N/c1-47(2)41-16-10-9-15-39(41)40-24-23-33(27-42(40)47)37-26-35-22-21-34-25-36(32-19-17-31(18-20-32)30-11-5-3-6-12-30)28-43-45(34)46(35)44(29-37)48(43)38-13-7-4-8-14-38/h3-29H,1-2H3
InChIKeyFTXVBCXAGKAFFP-UHFFFAOYSA-N
XLogP12.68
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.79
LogP ≤ 512.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 123253774
2-[3-(9,9-dimethylfluoren-2-yl)-5-(3-phenylcarbazol-9-yl)phenyl]-9-phenylcarbazole
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1-(9,9-dimethylfluoren-2-yl)-6-(1,2-diphenylindol-6-yl)-2-phenylindole
CID 71229871
17-(9,9-dimethylfluoren-2-yl)-6,9,11,14-tetraphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene
CID 122599868
3-(9,9-dimethylfluoren-2-yl)-9-phenyl-6-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]carbazole
CID 145327687
N-[4-[6-(9,9-dimethylfluoren-2-yl)-9-phenylcarbazol-3-yl]phenyl]-N,4-diphenylaniline
CID 167527113
6-(9,9-dimethylfluoren-2-yl)-2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenylcarbazole
CID 145327666
2-(4-bromophenyl)-7-(9,9-dimethylfluoren-2-yl)-9-phenylcarbazole
CID 142754174
3-[4-(9,9-dimethylfluoren-2-yl)phenyl]-9-(3,5-diphenylphenyl)carbazole
CID 129311960
2-[3-carbazol-9-yl-5-(9,9-dimethylfluoren-2-yl)phenyl]-9-(3-phenylphenyl)carbazole;2-[3-carbazol-9-yl-5-(4-phenylphenyl)phenyl]-9-(3-phenylphenyl)carbazole;2-[3-(3-phenylcarbazol-9-yl)-5-(4-phenylphenyl)phenyl]-9-(3-phenylphenyl)carbazole
CID 159307111
10-[9,9-dimethyl-7-(N-naphthalen-1-ylanilino)fluoren-2-yl]-N,N,15-triphenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaen-3-amine
CID 90125563

Frequently Asked Questions

What is the IUPAC name of 3-(9,9-dimethylfluoren-2-yl)-15-phenyl-10-(4-phenylphenyl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene?
The IUPAC name of 3-(9,9-dimethylfluoren-2-yl)-15-phenyl-10-(4-phenylphenyl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene (CID 123512270) is 3-(9,9-dimethylfluoren-2-yl)-15-phenyl-10-(4-phenylphenyl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene.
What is the SMILES notation for 3-(9,9-dimethylfluoren-2-yl)-15-phenyl-10-(4-phenylphenyl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene?
The canonical SMILES for 3-(9,9-dimethylfluoren-2-yl)-15-phenyl-10-(4-phenylphenyl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene is CC1(C)c2ccccc2-c2ccc(-c3cc4ccc5cc(-c6ccc(-c7ccccc7)cc6)cc6c5c4c(c3)n6-c3ccccc3)cc21.
What is the InChIKey of 3-(9,9-dimethylfluoren-2-yl)-15-phenyl-10-(4-phenylphenyl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene?
The InChIKey is FTXVBCXAGKAFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H33N/c1-47(2)41-16-10-9-15-39(41)40-24-23-33(27-42(40)47)37-26-35-22-21-34-25-36(32-19-17-31(18-20-32)30-11-5-3-6-12-30)28-43-45(34)46(35)44(29-37)48(43)38-13-7-4-8-14-38/h3-29H,1-2H3.
What are the key properties of 3-(9,9-dimethylfluoren-2-yl)-15-phenyl-10-(4-phenylphenyl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene?
3-(9,9-dimethylfluoren-2-yl)-15-phenyl-10-(4-phenylphenyl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene has a molecular weight of 611.79 g/mol, XLogP of 12.68, 4 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)-15-phenyl-10-(4-phenylphenyl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene is sourced from PubChem (CID 123512270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).