3-(5,6-dihydrotriphenylen-2-yl)-9-(9,9-dimethyl-21-oxapentacyclo[11.8.0.02,10.03,8.014,20]henicosa-1(13),2(10),3(8),4,6,11,14(20),18-octaen-6-yl)carbazole;ethane

C54H45NO — CID 144578540

IUPAC3-(5,6-dihydrotriphenylen-2-yl)-9-(9,9-dimethyl-21-oxapentacyclo[11.8.0.02,10.03,8.014,20]henicosa-1(13),2(10),3(8),4,6,11,14(20),18-octaen-6-yl)carbazole;ethane
SMILESCC.CC1(C)c2cc(-n3c4ccccc4c4cc(-c5ccc6c7c(c8ccccc8c6c5)C=CCC7)ccc43)ccc2-c2c1ccc1c3c(oc21)C=CCCC3
InChIInChI=1S/C52H39NO.C2H6/c1-52(2)45-26-25-41-40-17-4-3-5-19-49(40)54-51(41)50(45)42-24-22-33(30-46(42)52)53-47-18-11-10-16-39(47)44-29-32(21-27-48(44)53)31-20-23-38-36-14-7-6-12-34(36)35-13-8-9-15-37(35)43(38)28-31;1-2/h5-6,8-13,15-16,18-30H,3-4,7,14,17H2,1-2H3;1-2H3
InChIKeyAGHBTGPYCKDQLM-UHFFFAOYSA-N
MW723.96 g/mol
LogP15.14
Rot. Bonds2

About 3-(5,6-dihydrotriphenylen-2-yl)-9-(9,9-dimethyl-21-oxapentacyclo[11.8.0.02,10.03,8.014,20]henicosa-1(13),2(10),3(8),4,6,11,14(20),18-octaen-6-yl)carbazole;ethane

3-(5,6-dihydrotriphenylen-2-yl)-9-(9,9-dimethyl-21-oxapentacyclo[11.8.0.02,10.03,8.014,20]henicosa-1(13),2(10),3(8),4,6,11,14(20),18-octaen-6-yl)carbazole;ethane (PubChem CID 144578540) has the molecular formula C54H45NO and a molecular weight of 723.96 g/mol. Its IUPAC name is 3-(5,6-dihydrotriphenylen-2-yl)-9-(9,9-dimethyl-21-oxapentacyclo[11.8.0.02,10.03,8.014,20]henicosa-1(13),2(10),3(8),4,6,11,14(20),18-octaen-6-yl)carbazole;ethane.

Molecular Properties

Compound Name3-(5,6-dihydrotriphenylen-2-yl)-9-(9,9-dimethyl-21-oxapentacyclo[11.8.0.02,10.03,8.014,20]henicosa-1(13),2(10),3(8),4,6,11,14(20),18-octaen-6-yl)carbazole;ethane
PubChem CID144578540
Molecular FormulaC54H45NO
Molecular Weight723.96 g/mol
Exact Mass723.35
IUPAC Name3-(5,6-dihydrotriphenylen-2-yl)-9-(9,9-dimethyl-21-oxapentacyclo[11.8.0.02,10.03,8.014,20]henicosa-1(13),2(10),3(8),4,6,11,14(20),18-octaen-6-yl)carbazole;ethane
SMILESCC.CC1(C)c2cc(-n3c4ccccc4c4cc(-c5ccc6c7c(c8ccccc8c6c5)C=CCC7)ccc43)ccc2-c2c1ccc1c3c(oc21)C=CCCC3
InChIInChI=1S/C52H39NO.C2H6/c1-52(2)45-26-25-41-40-17-4-3-5-19-49(40)54-51(41)50(45)42-24-22-33(30-46(42)52)53-47-18-11-10-16-39(47)44-29-32(21-27-48(44)53)31-20-23-38-36-14-7-6-12-34(36)35-13-8-9-15-37(35)43(38)28-31;1-2/h5-6,8-13,15-16,18-30H,3-4,7,14,17H2,1-2H3;1-2H3
InChIKeyAGHBTGPYCKDQLM-UHFFFAOYSA-N
XLogP15.14
TPSA18.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.96
LogP ≤ 515.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(5,6-dihydrotriphenylen-2-yl)-9-(9,9-dimethyl-21-oxapentacyclo[11.8.0.02,10.03,8.014,20]henicosa-1(13),2(10),3(8),4,6,11,14(20),18-octaen-6-yl)carbazole;ethane with MolForge

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Related Compounds

3-[9-(5,6-dihydrotriphenylen-2-yl)carbazol-3-yl]-9-phenylcarbazole
CID 146258565
3-(5,6-dihydrotriphenylen-2-yl)-9-(9-phenylcarbazol-3-yl)carbazole
CID 139540581
9-[4-(5,6-dihydrotriphenylen-2-yl)phenyl]carbazole
CID 139337053
9-(5,6-dihydrotriphenylen-2-yl)-3-[4-methyl-3-(2-methylphenyl)phenyl]carbazole
CID 166969507
2-(7,7-dimethylfluoreno[5,6-b][1]benzofuran-9-yl)-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole
CID 118099198
9-(9,9-dimethylfluoren-2-yl)-3-(9-phenyl-7,8-dihydrocarbazol-3-yl)carbazole
CID 146564352
9-(3-anthracen-9-ylphenyl)-3-(8,9-dihydrodibenzofuran-4-yl)carbazole
CID 87171652
2-(7,7-dimethylfluoreno[5,6-b][1]benzofuran-9-yl)-6,9-diphenylcarbazole
CID 118099086
9-(9,9-dimethylfluoren-2-yl)-2-triphenylen-2-ylcarbazole
CID 118919712
3-dibenzofuran-2-yl-9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)carbazole
CID 118098959
3-dibenzofuran-4-yl-9-(7,7-dimethylfluoreno[5,6-b][1]benzofuran-9-yl)-6-(8-methyldibenzofuran-4-yl)carbazole
CID 134511671
9-(6,7-dihydrodibenzofuran-3-yl)-3-(12',12'-dimethylspiro[cyclohexane-1,6'-indeno[1,2-b]fluorene]-3'-yl)carbazole
CID 154947388

Frequently Asked Questions

What is the IUPAC name of 3-(5,6-dihydrotriphenylen-2-yl)-9-(9,9-dimethyl-21-oxapentacyclo[11.8.0.02,10.03,8.014,20]henicosa-1(13),2(10),3(8),4,6,11,14(20),18-octaen-6-yl)carbazole;ethane?
The IUPAC name of 3-(5,6-dihydrotriphenylen-2-yl)-9-(9,9-dimethyl-21-oxapentacyclo[11.8.0.02,10.03,8.014,20]henicosa-1(13),2(10),3(8),4,6,11,14(20),18-octaen-6-yl)carbazole;ethane (CID 144578540) is 3-(5,6-dihydrotriphenylen-2-yl)-9-(9,9-dimethyl-21-oxapentacyclo[11.8.0.02,10.03,8.014,20]henicosa-1(13),2(10),3(8),4,6,11,14(20),18-octaen-6-yl)carbazole;ethane.
What is the SMILES notation for 3-(5,6-dihydrotriphenylen-2-yl)-9-(9,9-dimethyl-21-oxapentacyclo[11.8.0.02,10.03,8.014,20]henicosa-1(13),2(10),3(8),4,6,11,14(20),18-octaen-6-yl)carbazole;ethane?
The canonical SMILES for 3-(5,6-dihydrotriphenylen-2-yl)-9-(9,9-dimethyl-21-oxapentacyclo[11.8.0.02,10.03,8.014,20]henicosa-1(13),2(10),3(8),4,6,11,14(20),18-octaen-6-yl)carbazole;ethane is CC.CC1(C)c2cc(-n3c4ccccc4c4cc(-c5ccc6c7c(c8ccccc8c6c5)C=CCC7)ccc43)ccc2-c2c1ccc1c3c(oc21)C=CCCC3.
What is the InChIKey of 3-(5,6-dihydrotriphenylen-2-yl)-9-(9,9-dimethyl-21-oxapentacyclo[11.8.0.02,10.03,8.014,20]henicosa-1(13),2(10),3(8),4,6,11,14(20),18-octaen-6-yl)carbazole;ethane?
The InChIKey is AGHBTGPYCKDQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H39NO.C2H6/c1-52(2)45-26-25-41-40-17-4-3-5-19-49(40)54-51(41)50(45)42-24-22-33(30-46(42)52)53-47-18-11-10-16-39(47)44-29-32(21-27-48(44)53)31-20-23-38-36-14-7-6-12-34(36)35-13-8-9-15-37(35)43(38)28-31;1-2/h5-6,8-13,15-16,18-30H,3-4,7,14,17H2,1-2H3;1-2H3.
What are the key properties of 3-(5,6-dihydrotriphenylen-2-yl)-9-(9,9-dimethyl-21-oxapentacyclo[11.8.0.02,10.03,8.014,20]henicosa-1(13),2(10),3(8),4,6,11,14(20),18-octaen-6-yl)carbazole;ethane?
3-(5,6-dihydrotriphenylen-2-yl)-9-(9,9-dimethyl-21-oxapentacyclo[11.8.0.02,10.03,8.014,20]henicosa-1(13),2(10),3(8),4,6,11,14(20),18-octaen-6-yl)carbazole;ethane has a molecular weight of 723.96 g/mol, XLogP of 15.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,6-dihydrotriphenylen-2-yl)-9-(9,9-dimethyl-21-oxapentacyclo[11.8.0.02,10.03,8.014,20]henicosa-1(13),2(10),3(8),4,6,11,14(20),18-octaen-6-yl)carbazole;ethane is sourced from PubChem (CID 144578540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).