19-[3-[3-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-21-(4-phenylquinazolin-2-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene

C61H41N3 — CID 142568396

IUPAC19-[3-[3-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-21-(4-phenylquinazolin-2-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
SMILESCC1(C)c2ccccc2-c2cc(-c3cccc(-c4cccc(-c5cccc6c7c8ccccc8c8ccccc8c7n(-c7nc(-c8ccccc8)c8ccccc8n7)c56)c4)c3)ccc21
InChIInChI=1S/C61H41N3/c1-61(2)53-31-12-10-25-47(53)52-37-42(33-34-54(52)61)40-20-14-19-39(35-40)41-21-15-22-43(36-41)44-29-16-30-51-56-48-26-8-6-23-45(48)46-24-7-9-27-49(46)59(56)64(58(44)51)60-62-55-32-13-11-28-50(55)57(63-60)38-17-4-3-5-18-38/h3-37H,1-2H3
InChIKeyWGDSFPNLVZFXSI-UHFFFAOYSA-N
MW816.02 g/mol
LogP16.01
Rot. Bonds5

About 19-[3-[3-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-21-(4-phenylquinazolin-2-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene

19-[3-[3-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-21-(4-phenylquinazolin-2-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene (PubChem CID 142568396) has the molecular formula C61H41N3 and a molecular weight of 816.02 g/mol. Its IUPAC name is 19-[3-[3-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-21-(4-phenylquinazolin-2-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene.

Molecular Properties

Compound Name19-[3-[3-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-21-(4-phenylquinazolin-2-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
PubChem CID142568396
Molecular FormulaC61H41N3
Molecular Weight816.02 g/mol
Exact Mass815.33
IUPAC Name19-[3-[3-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-21-(4-phenylquinazolin-2-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
SMILESCC1(C)c2ccccc2-c2cc(-c3cccc(-c4cccc(-c5cccc6c7c8ccccc8c8ccccc8c7n(-c7nc(-c8ccccc8)c8ccccc8n7)c56)c4)c3)ccc21
InChIInChI=1S/C61H41N3/c1-61(2)53-31-12-10-25-47(53)52-37-42(33-34-54(52)61)40-20-14-19-39(35-40)41-21-15-22-43(36-41)44-29-16-30-51-56-48-26-8-6-23-45(48)46-24-7-9-27-49(46)59(56)64(58(44)51)60-62-55-32-13-11-28-50(55)57(63-60)38-17-4-3-5-18-38/h3-37H,1-2H3
InChIKeyWGDSFPNLVZFXSI-UHFFFAOYSA-N
XLogP16.01
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.02
LogP ≤ 516.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 19-[3-[3-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-21-(4-phenylquinazolin-2-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene with MolForge

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Related Compounds

19-(9,9-dimethylfluoren-4-yl)-21-(4-phenylquinazolin-2-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 142571088
3-(9,9-dimethylfluoren-3-yl)-9-[4-(4-phenylphenyl)quinazolin-2-yl]carbazole
CID 142356903
1-[3-(9,9-dimethylfluoren-4-yl)phenyl]-6-phenyl-9-(4-phenylquinazolin-2-yl)carbazole
CID 148655486
6-carbazol-9-yl-1-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-9-(4-phenylquinazolin-2-yl)carbazole
CID 163594823
6-(9,9-dimethylfluoren-3-yl)-9-naphthalen-1-yl-1-[3-(4-phenylquinazolin-2-yl)phenyl]carbazole
CID 145327601
7,7-dimethyl-2-[3-(9-phenylcarbazol-3-yl)phenyl]-5-(4-phenylquinazolin-2-yl)indeno[2,1-b]carbazole
CID 118517262
10,10-dimethyl-5-(4-phenylquinazolin-2-yl)indeno[1,2-b]indole
CID 129194138
1-[3-[3-(9,9-dimethylfluoren-4-yl)phenyl]phenyl]-3-phenyl-9-(4-phenylquinazolin-2-yl)carbazole
CID 142568512
3-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]spiro[3-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene-24,9'-fluorene]
CID 138735360
2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-9-(4-phenylquinazolin-2-yl)carbazole
CID 129312343
18,18-dimethyl-9-(4-phenylquinazolin-2-yl)-9-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene
CID 122464922
3-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]-24,24-dimethyl-3-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
CID 154593202

Frequently Asked Questions

What is the IUPAC name of 19-[3-[3-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-21-(4-phenylquinazolin-2-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene?
The IUPAC name of 19-[3-[3-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-21-(4-phenylquinazolin-2-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene (CID 142568396) is 19-[3-[3-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-21-(4-phenylquinazolin-2-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene.
What is the SMILES notation for 19-[3-[3-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-21-(4-phenylquinazolin-2-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene?
The canonical SMILES for 19-[3-[3-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-21-(4-phenylquinazolin-2-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene is CC1(C)c2ccccc2-c2cc(-c3cccc(-c4cccc(-c5cccc6c7c8ccccc8c8ccccc8c7n(-c7nc(-c8ccccc8)c8ccccc8n7)c56)c4)c3)ccc21.
What is the InChIKey of 19-[3-[3-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-21-(4-phenylquinazolin-2-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene?
The InChIKey is WGDSFPNLVZFXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H41N3/c1-61(2)53-31-12-10-25-47(53)52-37-42(33-34-54(52)61)40-20-14-19-39(35-40)41-21-15-22-43(36-41)44-29-16-30-51-56-48-26-8-6-23-45(48)46-24-7-9-27-49(46)59(56)64(58(44)51)60-62-55-32-13-11-28-50(55)57(63-60)38-17-4-3-5-18-38/h3-37H,1-2H3.
What are the key properties of 19-[3-[3-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-21-(4-phenylquinazolin-2-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene?
19-[3-[3-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-21-(4-phenylquinazolin-2-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene has a molecular weight of 816.02 g/mol, XLogP of 16.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 19-[3-[3-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-21-(4-phenylquinazolin-2-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene is sourced from PubChem (CID 142568396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).