10-chloro-18-(12-chloro-2-phenyl-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-17-yl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15(20),16,18-decaene

C46H24Cl2OS — CID 166918037

IUPAC10-chloro-18-(12-chloro-2-phenyl-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-17-yl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15(20),16,18-decaene
SMILESClc1ccc2c(c1)c1ccccc1c1oc3cc(-c4ccc5cc6c(-c7ccccc7)c7c(sc8ccccc87)c(Cl)c6cc5c4)ccc3c21
InChIInChI=1S/C46H24Cl2OS/c47-30-17-19-32-36(24-30)31-10-4-5-11-33(31)45-42(32)34-18-16-28(23-39(34)49-45)26-14-15-27-21-37-38(22-29(27)20-26)44(48)46-43(35-12-6-7-13-40(35)50-46)41(37)25-8-2-1-3-9-25/h1-24H
InChIKeyKLSNXRYJCCUKGT-UHFFFAOYSA-N
MW695.67 g/mol
LogP15.21
Rot. Bonds2

About 10-chloro-18-(12-chloro-2-phenyl-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-17-yl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15(20),16,18-decaene

10-chloro-18-(12-chloro-2-phenyl-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-17-yl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15(20),16,18-decaene (PubChem CID 166918037) has the molecular formula C46H24Cl2OS and a molecular weight of 695.67 g/mol. Its IUPAC name is 10-chloro-18-(12-chloro-2-phenyl-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-17-yl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15(20),16,18-decaene.

Molecular Properties

Compound Name10-chloro-18-(12-chloro-2-phenyl-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-17-yl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15(20),16,18-decaene
PubChem CID166918037
Molecular FormulaC46H24Cl2OS
Molecular Weight695.67 g/mol
Exact Mass694.09
IUPAC Name10-chloro-18-(12-chloro-2-phenyl-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-17-yl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15(20),16,18-decaene
SMILESClc1ccc2c(c1)c1ccccc1c1oc3cc(-c4ccc5cc6c(-c7ccccc7)c7c(sc8ccccc87)c(Cl)c6cc5c4)ccc3c21
InChIInChI=1S/C46H24Cl2OS/c47-30-17-19-32-36(24-30)31-10-4-5-11-33(31)45-42(32)34-18-16-28(23-39(34)49-45)26-14-15-27-21-37-38(22-29(27)20-26)44(48)46-43(35-12-6-7-13-40(35)50-46)41(37)25-8-2-1-3-9-25/h1-24H
InChIKeyKLSNXRYJCCUKGT-UHFFFAOYSA-N
XLogP15.21
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.67
LogP ≤ 515.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 10-chloro-18-(12-chloro-2-phenyl-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-17-yl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15(20),16,18-decaene with MolForge

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Related Compounds

6-[10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]-9-oxa-18-thiahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19,21,23-undecaene
CID 163470328
20-[4-(10-phenylanthracen-9-yl)phenyl]-25-oxahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene
CID 130188605
4-[6-[3-[10-[3-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)phenyl]anthracen-9-yl]phenyl]naphthalen-2-yl]-18-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene
CID 135218995
5-chloro-N-naphthalen-2-yl-N-phenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-18-amine
CID 121260491
10-(8-anthracen-2-yldibenzothiophen-2-yl)-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaene
CID 164741505
18-phenyl-5-(3-phenylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene
CID 118933535
2-dibenzofuran-3-yl-4-phenyl-6-[4-(6-phenylnaphtho[3,2-b][1]benzothiol-11-yl)phenyl]-1,3,5-triazine;2-naphthalen-2-yl-4-phenyl-6-[6-(6-phenylnaphthalen-2-yl)naphtho[3,2-b][1]benzofuran-11-yl]-1,3,5-triazine;2-naphthalen-2-yl-4-phenyl-6-[6-(4-phenylphenyl)naphtho[3,2-b][1]benzofuran-11-yl]-1,3,5-triazine
CID 163618006
21-dibenzothiophen-4-yl-3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4,6,8,10,12,15,18(23),19,21,24,26,28-tetradecaene
CID 154600402
19-chloro-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene
CID 89348305
6-(10-naphthalen-2-ylanthracen-9-yl)-21-(10-phenylanthracen-9-yl)-3,24-dioxahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene
CID 59182812
18-(10-dibenzothiophen-4-ylanthracen-9-yl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 118503509
18-phenyl-5-(4-phenylnaphthalen-1-yl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene
CID 118933539

Frequently Asked Questions

What is the IUPAC name of 10-chloro-18-(12-chloro-2-phenyl-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-17-yl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15(20),16,18-decaene?
The IUPAC name of 10-chloro-18-(12-chloro-2-phenyl-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-17-yl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15(20),16,18-decaene (CID 166918037) is 10-chloro-18-(12-chloro-2-phenyl-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-17-yl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15(20),16,18-decaene.
What is the SMILES notation for 10-chloro-18-(12-chloro-2-phenyl-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-17-yl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15(20),16,18-decaene?
The canonical SMILES for 10-chloro-18-(12-chloro-2-phenyl-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-17-yl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15(20),16,18-decaene is Clc1ccc2c(c1)c1ccccc1c1oc3cc(-c4ccc5cc6c(-c7ccccc7)c7c(sc8ccccc87)c(Cl)c6cc5c4)ccc3c21.
What is the InChIKey of 10-chloro-18-(12-chloro-2-phenyl-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-17-yl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15(20),16,18-decaene?
The InChIKey is KLSNXRYJCCUKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H24Cl2OS/c47-30-17-19-32-36(24-30)31-10-4-5-11-33(31)45-42(32)34-18-16-28(23-39(34)49-45)26-14-15-27-21-37-38(22-29(27)20-26)44(48)46-43(35-12-6-7-13-40(35)50-46)41(37)25-8-2-1-3-9-25/h1-24H.
What are the key properties of 10-chloro-18-(12-chloro-2-phenyl-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-17-yl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15(20),16,18-decaene?
10-chloro-18-(12-chloro-2-phenyl-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-17-yl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15(20),16,18-decaene has a molecular weight of 695.67 g/mol, XLogP of 15.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-chloro-18-(12-chloro-2-phenyl-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-17-yl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15(20),16,18-decaene is sourced from PubChem (CID 166918037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).