4,5,6,7-tetrachloro-14',22'-dinaphthalen-2-ylspiro[1,3,2λ5-benzodioxabismole-2,1'-8-oxa-14,22-diaza-1λ5-bismahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene]

C44H23BiCl4N2O3 — CID 140849431

IUPAC4,5,6,7-tetrachloro-14',22'-dinaphthalen-2-ylspiro[1,3,2λ5-benzodioxabismole-2,1'-8-oxa-14,22-diaza-1λ5-bismahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene]
SMILESClc1c(Cl)c(Cl)c2c(c1Cl)O[Bi]13(O2)c2c4cccc2N(c2ccc5ccccc5c2)c2cccc(c21)N(c1ccc2ccccc2c1)c1cccc(c13)O4
InChIInChI=1S/C38H23N2O.C6H2Cl4O2.Bi/c1-3-10-29-22-35(20-18-27(29)8-1)39-31-12-5-13-32(24-31)40(36-21-19-28-9-2-4-11-30(28)23-36)34-15-7-17-38(26-34)41-37-16-6-14-33(39)25-37;7-1-2(8)4(10)6(12)5(11)3(1)9;/h1-23H;11-12H;/q;;+2/p-2
InChIKeyZTBOHGVSMVZVMQ-UHFFFAOYSA-L
MW978.47 g/mol
LogP12.17
Rot. Bonds2

About 4,5,6,7-tetrachloro-14',22'-dinaphthalen-2-ylspiro[1,3,2λ5-benzodioxabismole-2,1'-8-oxa-14,22-diaza-1λ5-bismahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene]

4,5,6,7-tetrachloro-14',22'-dinaphthalen-2-ylspiro[1,3,2λ5-benzodioxabismole-2,1'-8-oxa-14,22-diaza-1λ5-bismahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene] (PubChem CID 140849431) has the molecular formula C44H23BiCl4N2O3 and a molecular weight of 978.47 g/mol. Its IUPAC name is 4,5,6,7-tetrachloro-14',22'-dinaphthalen-2-ylspiro[1,3,2λ5-benzodioxabismole-2,1'-8-oxa-14,22-diaza-1λ5-bismahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene].

Molecular Properties

Compound Name4,5,6,7-tetrachloro-14',22'-dinaphthalen-2-ylspiro[1,3,2λ5-benzodioxabismole-2,1'-8-oxa-14,22-diaza-1λ5-bismahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene]
PubChem CID140849431
Molecular FormulaC44H23BiCl4N2O3
Molecular Weight978.47 g/mol
Exact Mass976.03
IUPAC Name4,5,6,7-tetrachloro-14',22'-dinaphthalen-2-ylspiro[1,3,2λ5-benzodioxabismole-2,1'-8-oxa-14,22-diaza-1λ5-bismahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene]
SMILESClc1c(Cl)c(Cl)c2c(c1Cl)O[Bi]13(O2)c2c4cccc2N(c2ccc5ccccc5c2)c2cccc(c21)N(c1ccc2ccccc2c1)c1cccc(c13)O4
InChIInChI=1S/C38H23N2O.C6H2Cl4O2.Bi/c1-3-10-29-22-35(20-18-27(29)8-1)39-31-12-5-13-32(24-31)40(36-21-19-28-9-2-4-11-30(28)23-36)34-15-7-17-38(26-34)41-37-16-6-14-33(39)25-37;7-1-2(8)4(10)6(12)5(11)3(1)9;/h1-23H;11-12H;/q;;+2/p-2
InChIKeyZTBOHGVSMVZVMQ-UHFFFAOYSA-L
XLogP12.17
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500978.47
LogP ≤ 512.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 4,5,6,7-tetrachloro-14',22'-dinaphthalen-2-ylspiro[1,3,2λ5-benzodioxabismole-2,1'-8-oxa-14,22-diaza-1λ5-bismahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-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

14,22-dinaphthalen-2-yl-8-oxa-14,22-diaza-1-bismahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 140848859
5',11',17'-tritert-butyl-14',22'-bis(4-tert-butylphenyl)-4,5,6,7-tetrachlorospiro[1,3,2λ5-benzodioxabismole-2,1'-8-oxa-14,22-diaza-1λ5-bismahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene]
CID 140849467
10-[9,10-bis(2-naphthalen-2-ylphenyl)-6-phenoxazin-10-ylanthracen-2-yl]phenoxazine
CID 59221101
10-naphthalen-2-ylphenothiazine 5,5-dioxide
CID 141391078
10-(3,5-dinaphthalen-2-ylphenyl)phenoxazine
CID 58251173
10-naphthalen-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxazine
CID 142744128
1,1-dimethyl-14,22-diphenyl-8-oxa-14,22-diaza-1λ5-bismahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 140848716
10-[9-(3-naphthalen-2-ylphenyl)-6-phenoxazin-10-yl-10-phenylanthracen-2-yl]phenoxazine
CID 59219559
10-(6-phenothiazin-10-ylnaphthalen-2-yl)phenothiazine
CID 141449755
10-(9-naphthalen-1-yl-10-naphthalen-2-yl-6-phenoxazin-10-ylanthracen-2-yl)phenoxazine
CID 59219996
5,6-dichloro-2-naphthalen-2-ylisoindole-1,3-dione
CID 683213
10-naphthalen-1-yl-5-naphthalen-2-ylbenzo[b][1,4]benzazaborinine
CID 58511404

Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrachloro-14',22'-dinaphthalen-2-ylspiro[1,3,2λ5-benzodioxabismole-2,1'-8-oxa-14,22-diaza-1λ5-bismahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene]?
The IUPAC name of 4,5,6,7-tetrachloro-14',22'-dinaphthalen-2-ylspiro[1,3,2λ5-benzodioxabismole-2,1'-8-oxa-14,22-diaza-1λ5-bismahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene] (CID 140849431) is 4,5,6,7-tetrachloro-14',22'-dinaphthalen-2-ylspiro[1,3,2λ5-benzodioxabismole-2,1'-8-oxa-14,22-diaza-1λ5-bismahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene].
What is the SMILES notation for 4,5,6,7-tetrachloro-14',22'-dinaphthalen-2-ylspiro[1,3,2λ5-benzodioxabismole-2,1'-8-oxa-14,22-diaza-1λ5-bismahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene]?
The canonical SMILES for 4,5,6,7-tetrachloro-14',22'-dinaphthalen-2-ylspiro[1,3,2λ5-benzodioxabismole-2,1'-8-oxa-14,22-diaza-1λ5-bismahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene] is Clc1c(Cl)c(Cl)c2c(c1Cl)O[Bi]13(O2)c2c4cccc2N(c2ccc5ccccc5c2)c2cccc(c21)N(c1ccc2ccccc2c1)c1cccc(c13)O4.
What is the InChIKey of 4,5,6,7-tetrachloro-14',22'-dinaphthalen-2-ylspiro[1,3,2λ5-benzodioxabismole-2,1'-8-oxa-14,22-diaza-1λ5-bismahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene]?
The InChIKey is ZTBOHGVSMVZVMQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C38H23N2O.C6H2Cl4O2.Bi/c1-3-10-29-22-35(20-18-27(29)8-1)39-31-12-5-13-32(24-31)40(36-21-19-28-9-2-4-11-30(28)23-36)34-15-7-17-38(26-34)41-37-16-6-14-33(39)25-37;7-1-2(8)4(10)6(12)5(11)3(1)9;/h1-23H;11-12H;/q;;+2/p-2.
What are the key properties of 4,5,6,7-tetrachloro-14',22'-dinaphthalen-2-ylspiro[1,3,2λ5-benzodioxabismole-2,1'-8-oxa-14,22-diaza-1λ5-bismahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene]?
4,5,6,7-tetrachloro-14',22'-dinaphthalen-2-ylspiro[1,3,2λ5-benzodioxabismole-2,1'-8-oxa-14,22-diaza-1λ5-bismahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene] has a molecular weight of 978.47 g/mol, XLogP of 12.17, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrachloro-14',22'-dinaphthalen-2-ylspiro[1,3,2λ5-benzodioxabismole-2,1'-8-oxa-14,22-diaza-1λ5-bismahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene] is sourced from PubChem (CID 140849431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).