chloroform;1-[4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]phenyl]-2,20-dioxa-21-azonia-1-boranuidapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaene

C50H44BCl3N2O2 — CID 139161524

IUPACchloroform;1-[4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]phenyl]-2,20-dioxa-21-azonia-1-boranuidapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaene
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(-c2ccc([B-]34Oc5ccccc5-c5cccc([n+]53)-c3ccccc3O4)cc2)cc1.ClC(Cl)Cl
InChIInChI=1S/C49H43BN2O2.CHCl3/c1-48(2,3)34-22-28-42-40(30-34)41-31-35(49(4,5)6)23-29-43(41)51(42)37-26-20-33(21-27-37)32-18-24-36(25-19-32)50-52-44(38-12-7-9-16-46(38)53-50)14-11-15-45(52)39-13-8-10-17-47(39)54-50;2-1(3)4/h7-31H,1-6H3;1H
InChIKeyGNSHAMBXVNQHNN-UHFFFAOYSA-N
MW822.09 g/mol
LogP13.13
Rot. Bonds3

About chloroform;1-[4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]phenyl]-2,20-dioxa-21-azonia-1-boranuidapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaene

chloroform;1-[4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]phenyl]-2,20-dioxa-21-azonia-1-boranuidapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaene (PubChem CID 139161524) has the molecular formula C50H44BCl3N2O2 and a molecular weight of 822.09 g/mol. Its IUPAC name is chloroform;1-[4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]phenyl]-2,20-dioxa-21-azonia-1-boranuidapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaene.

Molecular Properties

Compound Namechloroform;1-[4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]phenyl]-2,20-dioxa-21-azonia-1-boranuidapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaene
PubChem CID139161524
Molecular FormulaC50H44BCl3N2O2
Molecular Weight822.09 g/mol
Exact Mass820.26
IUPAC Namechloroform;1-[4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]phenyl]-2,20-dioxa-21-azonia-1-boranuidapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaene
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(-c2ccc([B-]34Oc5ccccc5-c5cccc([n+]53)-c3ccccc3O4)cc2)cc1.ClC(Cl)Cl
InChIInChI=1S/C49H43BN2O2.CHCl3/c1-48(2,3)34-22-28-42-40(30-34)41-31-35(49(4,5)6)23-29-43(41)51(42)37-26-20-33(21-27-37)32-18-24-36(25-19-32)50-52-44(38-12-7-9-16-46(38)53-50)14-11-15-45(52)39-13-8-10-17-47(39)54-50;2-1(3)4/h7-31H,1-6H3;1H
InChIKeyGNSHAMBXVNQHNN-UHFFFAOYSA-N
XLogP13.13
TPSA27.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.09
LogP ≤ 513.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze chloroform;1-[4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]phenyl]-2,20-dioxa-21-azonia-1-boranuidapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N-bis(4-butylphenyl)-4-(2,20-dioxa-21-azonia-1-boranuidapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaen-1-yl)aniline
CID 101395368
dizinc;bis(2,6-ditert-butylphenolate);bis(dichloromethane);bis((Z)-4-(2-phenylquinolin-8-yl)iminopent-2-en-2-olate)
CID 139107143
1-(4-Carbazol-9-ylphenyl)-2,20-dioxa-21-azonia-1-boranuidapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaene
CID 139161521
1-(4-Carbazol-9-ylphenyl)-6,16-dimethyl-2,20-dioxa-21-azonia-1-boranuidapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9(21),10,12,14(19),15,17-nonaene;chloroform
CID 139161522
2-Phenyl-10-(4-phenylphenyl)-7-[9-phenyl-6-[7-phenyl-10-(4-phenylphenyl)spiro[acridine-9,9'-xanthene]-2-yl]carbazol-3-yl]spiro[acridine-9,9'-xanthene]
CID 89628692
8-Phenyl-8-(9-phenylcarbazol-3-yl)-9-oxa-7-azonia-8-boranuidatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene
CID 140870693
10-[4-(4-Carbazol-9-ylphenyl)phenyl]-2-phenylspiro[acridine-9,9'-xanthene];ethane
CID 145587582
CID 145587604
CID 145587604
2-Carbazol-9-yl-10-(2,20-dioxa-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaen-11-yl)-9,9-dimethylacridine
CID 147230529
2-Carbazol-9-yl-9,9-dimethyl-10-(6-phenylbenzo[c][1,2]benzoxaborinin-9-yl)acridine
CID 153510846
2-Carbazol-9-yl-9,9-dimethyl-10-[6-(2,4,6-trimethylphenyl)benzo[c][1,2]benzoxaborinin-9-yl]acridine
CID 153510858
9,9-Dimethyl-2-(9-phenylcarbazol-3-yl)-10-[6-(2,4,6-trimethylphenyl)benzo[c][1,2]benzoxaborinin-9-yl]acridine
CID 153510868

Frequently Asked Questions

What is the IUPAC name of chloroform;1-[4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]phenyl]-2,20-dioxa-21-azonia-1-boranuidapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaene?
The IUPAC name of chloroform;1-[4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]phenyl]-2,20-dioxa-21-azonia-1-boranuidapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaene (CID 139161524) is chloroform;1-[4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]phenyl]-2,20-dioxa-21-azonia-1-boranuidapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaene.
What is the SMILES notation for chloroform;1-[4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]phenyl]-2,20-dioxa-21-azonia-1-boranuidapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaene?
The canonical SMILES for chloroform;1-[4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]phenyl]-2,20-dioxa-21-azonia-1-boranuidapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaene is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(-c2ccc([B-]34Oc5ccccc5-c5cccc([n+]53)-c3ccccc3O4)cc2)cc1.ClC(Cl)Cl.
What is the InChIKey of chloroform;1-[4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]phenyl]-2,20-dioxa-21-azonia-1-boranuidapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaene?
The InChIKey is GNSHAMBXVNQHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H43BN2O2.CHCl3/c1-48(2,3)34-22-28-42-40(30-34)41-31-35(49(4,5)6)23-29-43(41)51(42)37-26-20-33(21-27-37)32-18-24-36(25-19-32)50-52-44(38-12-7-9-16-46(38)53-50)14-11-15-45(52)39-13-8-10-17-47(39)54-50;2-1(3)4/h7-31H,1-6H3;1H.
What are the key properties of chloroform;1-[4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]phenyl]-2,20-dioxa-21-azonia-1-boranuidapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaene?
chloroform;1-[4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]phenyl]-2,20-dioxa-21-azonia-1-boranuidapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaene has a molecular weight of 822.09 g/mol, XLogP of 13.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for chloroform;1-[4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]phenyl]-2,20-dioxa-21-azonia-1-boranuidapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaene is sourced from PubChem (CID 139161524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).