CID 177209663

C36H10B11NO2 — CID 177209663

IUPAC—
SMILES[B]c1c([B])c([B])c2c(oc3c(-n4c5ccccc5c5cc(-c6c([B])c([B])c([B])c7c6oc6c([B])c([B])c([B])c([B])c67)ccc54)cccc32)c1[B]
InChIInChI=1S/C36H10B11NO2/c37-22-18(34-20(24(39)26(22)41)21-25(40)28(43)30(45)32(47)36(21)50-34)11-8-9-16-14(10-11)12-4-1-2-6-15(12)48(16)17-7-3-5-13-19-23(38)27(42)29(44)31(46)35(19)49-33(13)17/h1-10H
InChIKeyWURTZEGVUDKTLK-UHFFFAOYSA-N
MW607.41 g/mol
LogP-3.02
Rot. Bonds2

About CID 177209663

CID 177209663 (PubChem CID 177209663) has the molecular formula C36H10B11NO2 and a molecular weight of 607.41 g/mol.

Molecular Properties

Compound NameCID 177209663
PubChem CID177209663
Molecular FormulaC36H10B11NO2
Molecular Weight607.41 g/mol
Exact Mass609.17
IUPAC Name—
SMILES[B]c1c([B])c([B])c2c(oc3c(-n4c5ccccc5c5cc(-c6c([B])c([B])c([B])c7c6oc6c([B])c([B])c([B])c([B])c67)ccc54)cccc32)c1[B]
InChIInChI=1S/C36H10B11NO2/c37-22-18(34-20(24(39)26(22)41)21-25(40)28(43)30(45)32(47)36(21)50-34)11-8-9-16-14(10-11)12-4-1-2-6-15(12)48(16)17-7-3-5-13-19-23(38)27(42)29(44)31(46)35(19)49-33(13)17/h1-10H
InChIKeyWURTZEGVUDKTLK-UHFFFAOYSA-N
XLogP-3.02
TPSA31.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.41
LogP ≤ 5-3.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

9-(18-carbazol-9-yl-2,12-diphenyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-8-yl)carbazole
CID 59147591
CID 174150973
CID 174150973
CID 174072136
CID 174072136
3-(6-carbazol-9-yldibenzofuran-2-yl)-9-dibenzofuran-4-ylcarbazole
CID 58058989
3-dibenzofuran-2-yl-9-(3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-5-yl)carbazole
CID 146647920
CID 178110279
CID 178110279
CID 174097148
CID 174097148
CID 169131814
CID 169131814
9-(9-dibenzofuran-2-yldibenzofuran-4-yl)-3-phenylcarbazole
CID 153223652
3-(9-dibenzofuran-4-ylcarbazol-3-yl)-9-pyridin-2-ylcarbazole
CID 166905618
9-(6-carbazol-9-yldibenzofuran-4-yl)carbazole-3-carbonitrile
CID 134337735
N-[4-[4-(9-dibenzofuran-4-ylcarbazol-3-yl)phenyl]phenyl]-N,4-diphenylaniline
CID 90207100

Frequently Asked Questions

What is the IUPAC name of CID 177209663?
The IUPAC name of CID 177209663 (CID 177209663) is not available.
What is the SMILES notation for CID 177209663?
The canonical SMILES for CID 177209663 is [B]c1c([B])c([B])c2c(oc3c(-n4c5ccccc5c5cc(-c6c([B])c([B])c([B])c7c6oc6c([B])c([B])c([B])c([B])c67)ccc54)cccc32)c1[B].
What is the InChIKey of CID 177209663?
The InChIKey is WURTZEGVUDKTLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H10B11NO2/c37-22-18(34-20(24(39)26(22)41)21-25(40)28(43)30(45)32(47)36(21)50-34)11-8-9-16-14(10-11)12-4-1-2-6-15(12)48(16)17-7-3-5-13-19-23(38)27(42)29(44)31(46)35(19)49-33(13)17/h1-10H.
What are the key properties of CID 177209663?
CID 177209663 has a molecular weight of 607.41 g/mol, XLogP of -3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177209663 is sourced from PubChem (CID 177209663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).