11-methyl-22-(4-methylphenyl)-6,16-bis(naphtho[2,3-b][1]benzofuran-2-yl)-1-sulfanyl-8,14-dioxa-22-aza-1-phosphoniahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene

C58H35NO4PS+ — CID 163643008

IUPAC11-methyl-22-(4-methylphenyl)-6,16-bis(naphtho[2,3-b][1]benzofuran-2-yl)-1-sulfanyl-8,14-dioxa-22-aza-1-phosphoniahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene
SMILESCc1ccc(N2c3ccc(-c4ccc5oc6cc7ccccc7cc6c5c4)c4c3[P+]3(S)c5c(cc(C)cc5Oc5c(-c6ccc7oc8cc9ccccc9cc8c7c6)ccc2c53)O4)cc1
InChIInChI=1S/C58H35NO4PS/c1-31-11-15-39(16-12-31)59-46-19-17-40(37-13-21-48-42(27-37)44-25-33-7-3-5-9-35(33)29-50(44)60-48)54-56(46)64(65)57-47(59)20-18-41(55(57)63-53-24-32(2)23-52(62-54)58(53)64)38-14-22-49-43(28-38)45-26-34-8-4-6-10-36(34)30-51(45)61-49/h3-30,65H,1-2H3/q+1
InChIKeyMOXDFEICMZBSNR-UHFFFAOYSA-N
MW872.96 g/mol
LogP15.88
Rot. Bonds3

About 11-methyl-22-(4-methylphenyl)-6,16-bis(naphtho[2,3-b][1]benzofuran-2-yl)-1-sulfanyl-8,14-dioxa-22-aza-1-phosphoniahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene

11-methyl-22-(4-methylphenyl)-6,16-bis(naphtho[2,3-b][1]benzofuran-2-yl)-1-sulfanyl-8,14-dioxa-22-aza-1-phosphoniahexacyclo[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 163643008) has the molecular formula C58H35NO4PS+ and a molecular weight of 872.96 g/mol. Its IUPAC name is 11-methyl-22-(4-methylphenyl)-6,16-bis(naphtho[2,3-b][1]benzofuran-2-yl)-1-sulfanyl-8,14-dioxa-22-aza-1-phosphoniahexacyclo[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 Name11-methyl-22-(4-methylphenyl)-6,16-bis(naphtho[2,3-b][1]benzofuran-2-yl)-1-sulfanyl-8,14-dioxa-22-aza-1-phosphoniahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene
PubChem CID163643008
Molecular FormulaC58H35NO4PS+
Molecular Weight872.96 g/mol
Exact Mass872.20
IUPAC Name11-methyl-22-(4-methylphenyl)-6,16-bis(naphtho[2,3-b][1]benzofuran-2-yl)-1-sulfanyl-8,14-dioxa-22-aza-1-phosphoniahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene
SMILESCc1ccc(N2c3ccc(-c4ccc5oc6cc7ccccc7cc6c5c4)c4c3[P+]3(S)c5c(cc(C)cc5Oc5c(-c6ccc7oc8cc9ccccc9cc8c7c6)ccc2c53)O4)cc1
InChIInChI=1S/C58H35NO4PS/c1-31-11-15-39(16-12-31)59-46-19-17-40(37-13-21-48-42(27-37)44-25-33-7-3-5-9-35(33)29-50(44)60-48)54-56(46)64(65)57-47(59)20-18-41(55(57)63-53-24-32(2)23-52(62-54)58(53)64)38-14-22-49-43(28-38)45-26-34-8-4-6-10-36(34)30-51(45)61-49/h3-30,65H,1-2H3/q+1
InChIKeyMOXDFEICMZBSNR-UHFFFAOYSA-N
XLogP15.88
TPSA47.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500872.96
LogP ≤ 515.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 11-methyl-22-(4-methylphenyl)-6,16-bis(naphtho[2,3-b][1]benzofuran-2-yl)-1-sulfanyl-8,14-dioxa-22-aza-1-phosphoniahexacyclo[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

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Related Compounds

8,19-dimethyl-14,24-bis(naphtho[2,3-b][1]benzofuran-2-yl)-11,11-diphenyl-16,22-dioxa-4-aza-1-phosphaoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2(15),3(12),5(10),6,8,13,17,19,21(29),23,25,27-dodecaene
CID 134317620
17-methyl-5,11-bis(naphtho[2,3-b][1]benzofuran-2-yl)-1,14,22-triphenyl-8-oxa-14,22-diaza-1-stannahexacyclo[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 140848883
2-[10-(4-naphthalen-2-ylnaphthalen-1-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran
CID 90433498
8,14,22-tris(naphtho[2,3-b][1]benzofuran-2-yl)-8,14,22-triaza-1-stibahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 140849216
2-(1,2,3,4,5,6,7,8-octamethyl-10-phenylanthracen-9-yl)naphtho[2,3-b][1]benzofuran
CID 167687087
2-[5-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]naphtho[2,3-b][1]benzofuran
CID 146652642
10-(4-dibenzofuran-2-ylnaphthalen-1-yl)-3,7-diphenylphenothiazine;10-(4-dibenzofuran-2-ylnaphthalen-1-yl)phenothiazine;10-[4-(4-dibenzofuran-2-ylphenyl)phenyl]-3-methyl-7-phenylphenothiazine;10-[4-(4-dibenzofuran-2-ylphenyl)phenyl]-3-naphthalen-1-yl-7-phenylphenothiazine
CID 160914738
2-[1,2,3,4,5,6,7,8-octamethyl-10-(2-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran
CID 167669544
2-[3-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]naphtho[2,3-b][1]benzofuran
CID 146652604
CID 165025337
CID 165025337
2-(10-benzo[c]phenanthren-5-ylanthracen-9-yl)naphtho[2,3-b][1]benzofuran
CID 90433761
2-(10-phenanthren-1-ylanthracen-9-yl)naphtho[2,3-b][1]benzofuran
CID 90433755

Frequently Asked Questions

What is the IUPAC name of 11-methyl-22-(4-methylphenyl)-6,16-bis(naphtho[2,3-b][1]benzofuran-2-yl)-1-sulfanyl-8,14-dioxa-22-aza-1-phosphoniahexacyclo[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 11-methyl-22-(4-methylphenyl)-6,16-bis(naphtho[2,3-b][1]benzofuran-2-yl)-1-sulfanyl-8,14-dioxa-22-aza-1-phosphoniahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene (CID 163643008) is 11-methyl-22-(4-methylphenyl)-6,16-bis(naphtho[2,3-b][1]benzofuran-2-yl)-1-sulfanyl-8,14-dioxa-22-aza-1-phosphoniahexacyclo[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 11-methyl-22-(4-methylphenyl)-6,16-bis(naphtho[2,3-b][1]benzofuran-2-yl)-1-sulfanyl-8,14-dioxa-22-aza-1-phosphoniahexacyclo[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 11-methyl-22-(4-methylphenyl)-6,16-bis(naphtho[2,3-b][1]benzofuran-2-yl)-1-sulfanyl-8,14-dioxa-22-aza-1-phosphoniahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene is Cc1ccc(N2c3ccc(-c4ccc5oc6cc7ccccc7cc6c5c4)c4c3[P+]3(S)c5c(cc(C)cc5Oc5c(-c6ccc7oc8cc9ccccc9cc8c7c6)ccc2c53)O4)cc1.
What is the InChIKey of 11-methyl-22-(4-methylphenyl)-6,16-bis(naphtho[2,3-b][1]benzofuran-2-yl)-1-sulfanyl-8,14-dioxa-22-aza-1-phosphoniahexacyclo[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 MOXDFEICMZBSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H35NO4PS/c1-31-11-15-39(16-12-31)59-46-19-17-40(37-13-21-48-42(27-37)44-25-33-7-3-5-9-35(33)29-50(44)60-48)54-56(46)64(65)57-47(59)20-18-41(55(57)63-53-24-32(2)23-52(62-54)58(53)64)38-14-22-49-43(28-38)45-26-34-8-4-6-10-36(34)30-51(45)61-49/h3-30,65H,1-2H3/q+1.
What are the key properties of 11-methyl-22-(4-methylphenyl)-6,16-bis(naphtho[2,3-b][1]benzofuran-2-yl)-1-sulfanyl-8,14-dioxa-22-aza-1-phosphoniahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene?
11-methyl-22-(4-methylphenyl)-6,16-bis(naphtho[2,3-b][1]benzofuran-2-yl)-1-sulfanyl-8,14-dioxa-22-aza-1-phosphoniahexacyclo[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 872.96 g/mol, XLogP of 15.88, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-22-(4-methylphenyl)-6,16-bis(naphtho[2,3-b][1]benzofuran-2-yl)-1-sulfanyl-8,14-dioxa-22-aza-1-phosphoniahexacyclo[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 163643008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).