[13-(9H-acridin-10-yl)-16-[diethyl(methyl)-λ4-sulfanyl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]-diethyl-methyl-λ4-sulfane

C43H46NO2PS2 — CID 166929529

IUPAC[13-(9H-acridin-10-yl)-16-[diethyl(methyl)-λ4-sulfanyl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]-diethyl-methyl-λ4-sulfane
SMILESCCS(C)(CC)c1cc2ccccc2c2c1op(N1c3ccccc3Cc3ccccc31)oc1c(S(C)(CC)CC)cc3ccccc3c12
InChIInChI=1S/C43H46NO2PS2/c1-7-48(5,8-2)38-28-30-19-11-15-23-34(30)40-41-35-24-16-12-20-31(35)29-39(49(6,9-3)10-4)43(41)46-47(45-42(38)40)44-36-25-17-13-21-32(36)27-33-22-14-18-26-37(33)44/h11-26,28-29H,7-10,27H2,1-6H3
InChIKeyHNFMKWCQJGZOMW-UHFFFAOYSA-N
MW703.95 g/mol
LogP13.77
Rot. Bonds7

About [13-(9H-acridin-10-yl)-16-[diethyl(methyl)-λ4-sulfanyl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]-diethyl-methyl-λ4-sulfane

[13-(9H-acridin-10-yl)-16-[diethyl(methyl)-λ4-sulfanyl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]-diethyl-methyl-λ4-sulfane (PubChem CID 166929529) has the molecular formula C43H46NO2PS2 and a molecular weight of 703.95 g/mol. Its IUPAC name is [13-(9H-acridin-10-yl)-16-[diethyl(methyl)-λ4-sulfanyl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]-diethyl-methyl-λ4-sulfane.

Molecular Properties

Compound Name[13-(9H-acridin-10-yl)-16-[diethyl(methyl)-λ4-sulfanyl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]-diethyl-methyl-λ4-sulfane
PubChem CID166929529
Molecular FormulaC43H46NO2PS2
Molecular Weight703.95 g/mol
Exact Mass703.27
IUPAC Name[13-(9H-acridin-10-yl)-16-[diethyl(methyl)-λ4-sulfanyl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]-diethyl-methyl-λ4-sulfane
SMILESCCS(C)(CC)c1cc2ccccc2c2c1op(N1c3ccccc3Cc3ccccc31)oc1c(S(C)(CC)CC)cc3ccccc3c12
InChIInChI=1S/C43H46NO2PS2/c1-7-48(5,8-2)38-28-30-19-11-15-23-34(30)40-41-35-24-16-12-20-31(35)29-39(49(6,9-3)10-4)43(41)46-47(45-42(38)40)44-36-25-17-13-21-32(36)27-33-22-14-18-26-37(33)44/h11-26,28-29H,7-10,27H2,1-6H3
InChIKeyHNFMKWCQJGZOMW-UHFFFAOYSA-N
XLogP13.77
TPSA29.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.95
LogP ≤ 513.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [13-(9H-acridin-10-yl)-16-[diethyl(methyl)-λ4-sulfanyl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]-diethyl-methyl-λ4-sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [13-(9H-acridin-10-yl)-16-[diethyl(methyl)-λ4-sulfanyl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]-diethyl-methyl-λ4-sulfane?
The IUPAC name of [13-(9H-acridin-10-yl)-16-[diethyl(methyl)-λ4-sulfanyl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]-diethyl-methyl-λ4-sulfane (CID 166929529) is [13-(9H-acridin-10-yl)-16-[diethyl(methyl)-λ4-sulfanyl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]-diethyl-methyl-λ4-sulfane.
What is the SMILES notation for [13-(9H-acridin-10-yl)-16-[diethyl(methyl)-λ4-sulfanyl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]-diethyl-methyl-λ4-sulfane?
The canonical SMILES for [13-(9H-acridin-10-yl)-16-[diethyl(methyl)-λ4-sulfanyl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]-diethyl-methyl-λ4-sulfane is CCS(C)(CC)c1cc2ccccc2c2c1op(N1c3ccccc3Cc3ccccc31)oc1c(S(C)(CC)CC)cc3ccccc3c12.
What is the InChIKey of [13-(9H-acridin-10-yl)-16-[diethyl(methyl)-λ4-sulfanyl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]-diethyl-methyl-λ4-sulfane?
The InChIKey is HNFMKWCQJGZOMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46NO2PS2/c1-7-48(5,8-2)38-28-30-19-11-15-23-34(30)40-41-35-24-16-12-20-31(35)29-39(49(6,9-3)10-4)43(41)46-47(45-42(38)40)44-36-25-17-13-21-32(36)27-33-22-14-18-26-37(33)44/h11-26,28-29H,7-10,27H2,1-6H3.
What are the key properties of [13-(9H-acridin-10-yl)-16-[diethyl(methyl)-λ4-sulfanyl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]-diethyl-methyl-λ4-sulfane?
[13-(9H-acridin-10-yl)-16-[diethyl(methyl)-λ4-sulfanyl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]-diethyl-methyl-λ4-sulfane has a molecular weight of 703.95 g/mol, XLogP of 13.77, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [13-(9H-acridin-10-yl)-16-[diethyl(methyl)-λ4-sulfanyl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]-diethyl-methyl-λ4-sulfane is sourced from PubChem (CID 166929529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).