ethane;[2-ethyl-1,1-dimethyl-9-phenyl-3-[(Z)-prop-1-enyl]cyclopenta[b]carbazol-6-yl]boronic acid

C30H34BNO2 — CID 144825864

IUPACethane;[2-ethyl-1,1-dimethyl-9-phenyl-3-[(Z)-prop-1-enyl]cyclopenta[b]carbazol-6-yl]boronic acid
SMILESC/C=C\C1=C(CC)C(C)(C)c2cc3c(cc21)c1cc(B(O)O)ccc1n3-c1ccccc1.CC
InChIInChI=1S/C28H28BNO2.C2H6/c1-5-10-20-21-16-23-22-15-18(29(31)32)13-14-26(22)30(19-11-8-7-9-12-19)27(23)17-25(21)28(3,4)24(20)6-2;1-2/h5,7-17,31-32H,6H2,1-4H3;1-2H3/b10-5-;
InChIKeyMQYFKONNNVYEQY-WIMVAJRLSA-N
MW451.42 g/mol
LogP6.52
Rot. Bonds4

About ethane;[2-ethyl-1,1-dimethyl-9-phenyl-3-[(Z)-prop-1-enyl]cyclopenta[b]carbazol-6-yl]boronic acid

ethane;[2-ethyl-1,1-dimethyl-9-phenyl-3-[(Z)-prop-1-enyl]cyclopenta[b]carbazol-6-yl]boronic acid (PubChem CID 144825864) has the molecular formula C30H34BNO2 and a molecular weight of 451.42 g/mol. Its IUPAC name is ethane;[2-ethyl-1,1-dimethyl-9-phenyl-3-[(Z)-prop-1-enyl]cyclopenta[b]carbazol-6-yl]boronic acid.

Molecular Properties

Compound Nameethane;[2-ethyl-1,1-dimethyl-9-phenyl-3-[(Z)-prop-1-enyl]cyclopenta[b]carbazol-6-yl]boronic acid
PubChem CID144825864
Molecular FormulaC30H34BNO2
Molecular Weight451.42 g/mol
Exact Mass451.27
IUPAC Nameethane;[2-ethyl-1,1-dimethyl-9-phenyl-3-[(Z)-prop-1-enyl]cyclopenta[b]carbazol-6-yl]boronic acid
SMILESC/C=C\C1=C(CC)C(C)(C)c2cc3c(cc21)c1cc(B(O)O)ccc1n3-c1ccccc1.CC
InChIInChI=1S/C28H28BNO2.C2H6/c1-5-10-20-21-16-23-22-15-18(29(31)32)13-14-26(22)30(19-11-8-7-9-12-19)27(23)17-25(21)28(3,4)24(20)6-2;1-2/h5,7-17,31-32H,6H2,1-4H3;1-2H3/b10-5-;
InChIKeyMQYFKONNNVYEQY-WIMVAJRLSA-N
XLogP6.52
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.42
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-2-ethyl-1,1-dimethyl-9-phenyl-3-[(Z)-prop-1-enyl]cyclopenta[b]carbazole
CID 144825892
(11,11-dimethyl-5-phenylindeno[1,2-b]carbazol-2-yl)boronic acid
CID 67701948
[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]boronic acid
CID 90219546
[6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-9-phenylcarbazol-3-yl]boronic acid
CID 177036038
[6-[4-methyl-3-(2-methylphenyl)phenyl]-9-phenylcarbazol-3-yl]boronic acid;toluene
CID 144558235
(6,9-diphenylcarbazol-2-yl)boronic acid
CID 86770794
buta-1,3-diene;[9-(4-phenylphenyl)carbazol-3-yl]boronic acid
CID 145148607
3-[(Z)-but-1-enyl]-2-ethyl-1,1,6-trimethylindene;ethane;7-(4-phenylphenyl)benzo[c]carbazole;toluene
CID 145362449
3-[3-chloro-5-(9-phenylcarbazol-3-yl)phenyl]-9-phenylcarbazole;(9,9-dimethylfluoren-2-yl)boronic acid;3-[3-(9,9-dimethylfluoren-2-yl)-5-(9-phenylcarbazol-3-yl)phenyl]-9-phenylcarbazole
CID 159654738
(5-borono-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-10-yl)boronic acid
CID 154593081
3-bromo-9-(9,9-dimethylfluoren-2-yl)carbazole;[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]boronic acid
CID 158986771
2-carbazol-9-yl-7,7-dimethyl-5-phenylindeno[2,1-b]carbazole
CID 139504500

Frequently Asked Questions

What is the IUPAC name of ethane;[2-ethyl-1,1-dimethyl-9-phenyl-3-[(Z)-prop-1-enyl]cyclopenta[b]carbazol-6-yl]boronic acid?
The IUPAC name of ethane;[2-ethyl-1,1-dimethyl-9-phenyl-3-[(Z)-prop-1-enyl]cyclopenta[b]carbazol-6-yl]boronic acid (CID 144825864) is ethane;[2-ethyl-1,1-dimethyl-9-phenyl-3-[(Z)-prop-1-enyl]cyclopenta[b]carbazol-6-yl]boronic acid.
What is the SMILES notation for ethane;[2-ethyl-1,1-dimethyl-9-phenyl-3-[(Z)-prop-1-enyl]cyclopenta[b]carbazol-6-yl]boronic acid?
The canonical SMILES for ethane;[2-ethyl-1,1-dimethyl-9-phenyl-3-[(Z)-prop-1-enyl]cyclopenta[b]carbazol-6-yl]boronic acid is C/C=C\C1=C(CC)C(C)(C)c2cc3c(cc21)c1cc(B(O)O)ccc1n3-c1ccccc1.CC.
What is the InChIKey of ethane;[2-ethyl-1,1-dimethyl-9-phenyl-3-[(Z)-prop-1-enyl]cyclopenta[b]carbazol-6-yl]boronic acid?
The InChIKey is MQYFKONNNVYEQY-WIMVAJRLSA-N. The full InChI is InChI=1S/C28H28BNO2.C2H6/c1-5-10-20-21-16-23-22-15-18(29(31)32)13-14-26(22)30(19-11-8-7-9-12-19)27(23)17-25(21)28(3,4)24(20)6-2;1-2/h5,7-17,31-32H,6H2,1-4H3;1-2H3/b10-5-;.
What are the key properties of ethane;[2-ethyl-1,1-dimethyl-9-phenyl-3-[(Z)-prop-1-enyl]cyclopenta[b]carbazol-6-yl]boronic acid?
ethane;[2-ethyl-1,1-dimethyl-9-phenyl-3-[(Z)-prop-1-enyl]cyclopenta[b]carbazol-6-yl]boronic acid has a molecular weight of 451.42 g/mol, XLogP of 6.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[2-ethyl-1,1-dimethyl-9-phenyl-3-[(Z)-prop-1-enyl]cyclopenta[b]carbazol-6-yl]boronic acid is sourced from PubChem (CID 144825864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).