CID 163651094

C48H29INO- — CID 163651094

IUPAC—
SMILESc1ccc(-c2ccc3c(c2)c2cc(-c4ccccc4)ccc2n3-c2cccc3c2[I-]c2cccc(-c4cccc5oc6ccccc6c45)c2-3)cc1
InChIInChI=1S/C48H29INO/c1-3-12-30(13-4-1)32-24-26-41-38(28-32)39-29-33(31-14-5-2-6-15-31)25-27-42(39)50(41)43-21-10-19-37-46-34(17-9-20-40(46)49-48(37)43)35-18-11-23-45-47(35)36-16-7-8-22-44(36)51-45/h1-29H/q-1
InChIKeyNYRFVZBQXFWLBY-UHFFFAOYSA-N
MW762.67 g/mol
LogP9.79
Rot. Bonds4

About CID 163651094

CID 163651094 (PubChem CID 163651094) has the molecular formula C48H29INO- and a molecular weight of 762.67 g/mol.

Molecular Properties

Compound NameCID 163651094
PubChem CID163651094
Molecular FormulaC48H29INO-
Molecular Weight762.67 g/mol
Exact Mass762.13
IUPAC Name—
SMILESc1ccc(-c2ccc3c(c2)c2cc(-c4ccccc4)ccc2n3-c2cccc3c2[I-]c2cccc(-c4cccc5oc6ccccc6c45)c2-3)cc1
InChIInChI=1S/C48H29INO/c1-3-12-30(13-4-1)32-24-26-41-38(28-32)39-29-33(31-14-5-2-6-15-31)25-27-42(39)50(41)43-21-10-19-37-46-34(17-9-20-40(46)49-48(37)43)35-18-11-23-45-47(35)36-16-7-8-22-44(36)51-45/h1-29H/q-1
InChIKeyNYRFVZBQXFWLBY-UHFFFAOYSA-N
XLogP9.79
TPSA18.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.67
LogP ≤ 59.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

9-[2-(3-dibenzofuran-1-ylphenyl)phenyl]-3,6-diphenylcarbazole
CID 166037435
3-[9-(2-dibenzofuran-1-ylphenyl)carbazol-2-yl]-9-phenylcarbazole
CID 126753266
9-(9-dibenzofuran-2-yldibenzofuran-4-yl)-3-phenylcarbazole
CID 153223652
9-[4-(4-dibenzofuran-1-ylphenyl)phenyl]-3-(3-phenylphenyl)carbazole
CID 167329299
9-(2-dibenzofuran-1-yl-6-phenylphenyl)-3,6-bis(2-phenylphenyl)carbazole
CID 166010974
9-[4-dibenzofuran-1-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-diphenylcarbazole
CID 155232440
1-dibenzofuran-1-yl-9-[3-(9-phenylcarbazol-3-yl)phenyl]carbazole
CID 163881699
9-dibenzofuran-1-yl-3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]carbazole
CID 139568398
3-dibenzofuran-1-yl-9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole;3-dibenzofuran-1-yl-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole;3-dibenzofuran-1-yl-9-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]carbazole
CID 165084980
2-(9-dibenzofuran-1-ylcarbazol-3-yl)-5-(2-phenylphenyl)benzo[b]carbazole
CID 167243453
3-dibenzofuran-1-yl-12-phenyl-11-(3-phenylphenyl)indolo[2,3-a]carbazole
CID 168727712
3-(9-phenylcarbazol-3-yl)-9-(8-phenyldibenzofuran-1-yl)carbazole
CID 164821289

Frequently Asked Questions

What is the IUPAC name of CID 163651094?
The IUPAC name of CID 163651094 (CID 163651094) is not available.
What is the SMILES notation for CID 163651094?
The canonical SMILES for CID 163651094 is c1ccc(-c2ccc3c(c2)c2cc(-c4ccccc4)ccc2n3-c2cccc3c2[I-]c2cccc(-c4cccc5oc6ccccc6c45)c2-3)cc1.
What is the InChIKey of CID 163651094?
The InChIKey is NYRFVZBQXFWLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H29INO/c1-3-12-30(13-4-1)32-24-26-41-38(28-32)39-29-33(31-14-5-2-6-15-31)25-27-42(39)50(41)43-21-10-19-37-46-34(17-9-20-40(46)49-48(37)43)35-18-11-23-45-47(35)36-16-7-8-22-44(36)51-45/h1-29H/q-1.
What are the key properties of CID 163651094?
CID 163651094 has a molecular weight of 762.67 g/mol, XLogP of 9.79, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163651094 is sourced from PubChem (CID 163651094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).