CID 123774318

C57H37NO4 — CID 123774318

IUPAC—
SMILESCC1C=CC2=C(C1)Oc1cc3c(cc1C21c2ccccc2Oc2ccccc21)c1cc2c(cc1n3-c1ccccc1)Oc1ccccc1C21c2ccccc2Oc2ccccc21
InChIInChI=1S/C57H37NO4/c1-34-27-28-43-53(29-34)62-55-33-47-37(31-45(55)57(43)40-19-7-12-24-50(40)60-51-25-13-8-20-41(51)57)36-30-44-54(32-46(36)58(47)35-15-3-2-4-16-35)61-52-26-14-9-21-42(52)56(44)38-17-5-10-22-48(38)59-49-23-11-6-18-39(49)56/h2-28,30-34H,29H2,1H3
InChIKeyDKBNVTXKJBRBLF-UHFFFAOYSA-N
MW799.93 g/mol
LogP14.06
Rot. Bonds1

About CID 123774318

CID 123774318 (PubChem CID 123774318) has the molecular formula C57H37NO4 and a molecular weight of 799.93 g/mol.

Molecular Properties

Compound NameCID 123774318
PubChem CID123774318
Molecular FormulaC57H37NO4
Molecular Weight799.93 g/mol
Exact Mass799.27
IUPAC Name—
SMILESCC1C=CC2=C(C1)Oc1cc3c(cc1C21c2ccccc2Oc2ccccc21)c1cc2c(cc1n3-c1ccccc1)Oc1ccccc1C21c2ccccc2Oc2ccccc21
InChIInChI=1S/C57H37NO4/c1-34-27-28-43-53(29-34)62-55-33-47-37(31-45(55)57(43)40-19-7-12-24-50(40)60-51-25-13-8-20-41(51)57)36-30-44-54(32-46(36)58(47)35-15-3-2-4-16-35)61-52-26-14-9-21-42(52)56(44)38-17-5-10-22-48(38)59-49-23-11-6-18-39(49)56/h2-28,30-34H,29H2,1H3
InChIKeyDKBNVTXKJBRBLF-UHFFFAOYSA-N
XLogP14.06
TPSA41.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.93
LogP ≤ 514.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

10'-phenyl-10-(9-phenylcarbazol-3-yl)spiro[21-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-14,9'-acridine]
CID 134351848
3-methyl-2'-spiro[adamantane-2,9'-fluorene]-4'-ylspiro[3,4-dihydroxanthene-9,9'-fluorene]
CID 170036290
5-[3-(9-phenylcarbazol-3-yl)phenyl]spiro[indeno[2,1-b]carbazole-7,9'-xanthene]
CID 118880607
9-phenyl-3-spiro[fluorene-9,9'-xanthene]-2-ylcarbazole
CID 177298584
5-[4-(9-phenylcarbazol-3-yl)phenyl]spiro[indeno[2,1-b]carbazole-7,9'-xanthene]
CID 130288373
9-phenyl-3-(9-phenylxanthen-9-yl)carbazole
CID 134164714
9-phenyl-3-[7'-(9-phenylcarbazol-3-yl)spiro[fluorene-9,9'-xanthene]-2'-yl]carbazole
CID 167178048
10'-[9-(4-phenylphenyl)carbazol-2-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,14'-21-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene]
CID 134351751
9-phenyl-4-(3-phenyl-9,9'-spirobi[xanthene]-3'-yl)carbazole
CID 118698161
5,15-diphenylspiro[5,15-diazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2(14),3,6,8,10,12,17(25),18,20,22,26-dodecaene-24,9'-xanthene]
CID 118614743
2-(4-dibenzofuran-4-ylphenyl)-4-(3-methylspiro[3,4-dihydrofluorene-9,9'-xanthene]-2'-yl)-6-phenyl-1,3,5-triazine
CID 163543309
5-phenyl-10-spiro[fluorene-9,9'-xanthene]-2'-ylbenzo[b]carbazole
CID 170038082

Frequently Asked Questions

What is the IUPAC name of CID 123774318?
The IUPAC name of CID 123774318 (CID 123774318) is not available.
What is the SMILES notation for CID 123774318?
The canonical SMILES for CID 123774318 is CC1C=CC2=C(C1)Oc1cc3c(cc1C21c2ccccc2Oc2ccccc21)c1cc2c(cc1n3-c1ccccc1)Oc1ccccc1C21c2ccccc2Oc2ccccc21.
What is the InChIKey of CID 123774318?
The InChIKey is DKBNVTXKJBRBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H37NO4/c1-34-27-28-43-53(29-34)62-55-33-47-37(31-45(55)57(43)40-19-7-12-24-50(40)60-51-25-13-8-20-41(51)57)36-30-44-54(32-46(36)58(47)35-15-3-2-4-16-35)61-52-26-14-9-21-42(52)56(44)38-17-5-10-22-48(38)59-49-23-11-6-18-39(49)56/h2-28,30-34H,29H2,1H3.
What are the key properties of CID 123774318?
CID 123774318 has a molecular weight of 799.93 g/mol, XLogP of 14.06, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123774318 is sourced from PubChem (CID 123774318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).