N,N-di(dibenzofuran-3-yl)-3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-12-amine

C42H23NO3S — CID 159799442

IUPACN,N-di(dibenzofuran-3-yl)-3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-12-amine
SMILESc1ccc2c(c1)oc1cc(N(c3ccc4c(c3)oc3ccccc34)c3cc4c5ccccc5oc4c4sc5ccccc5c34)ccc12
InChIInChI=1S/C42H23NO3S/c1-5-13-34-26(9-1)29-19-17-24(21-37(29)44-34)43(25-18-20-30-27-10-2-6-14-35(27)45-38(30)22-25)33-23-32-28-11-3-7-15-36(28)46-41(32)42-40(33)31-12-4-8-16-39(31)47-42/h1-23H
InChIKeyLHIATTIXFRJDOD-UHFFFAOYSA-N
MW621.72 g/mol
LogP13.22
Rot. Bonds3

About N,N-di(dibenzofuran-3-yl)-3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-12-amine

N,N-di(dibenzofuran-3-yl)-3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-12-amine (PubChem CID 159799442) has the molecular formula C42H23NO3S and a molecular weight of 621.72 g/mol. Its IUPAC name is N,N-di(dibenzofuran-3-yl)-3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-12-amine.

Molecular Properties

Compound NameN,N-di(dibenzofuran-3-yl)-3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-12-amine
PubChem CID159799442
Molecular FormulaC42H23NO3S
Molecular Weight621.72 g/mol
Exact Mass621.14
IUPAC NameN,N-di(dibenzofuran-3-yl)-3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-12-amine
SMILESc1ccc2c(c1)oc1cc(N(c3ccc4c(c3)oc3ccccc34)c3cc4c5ccccc5oc4c4sc5ccccc5c34)ccc12
InChIInChI=1S/C42H23NO3S/c1-5-13-34-26(9-1)29-19-17-24(21-37(29)44-34)43(25-18-20-30-27-10-2-6-14-35(27)45-38(30)22-25)33-23-32-28-11-3-7-15-36(28)46-41(32)42-40(33)31-12-4-8-16-39(31)47-42/h1-23H
InChIKeyLHIATTIXFRJDOD-UHFFFAOYSA-N
XLogP13.22
TPSA42.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.72
LogP ≤ 513.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-dibenzofuran-3-yl-N-(4-naphthalen-1-ylphenyl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-amine
CID 158009046
N-phenyl-N-[4-(9-phenylfluoren-9-yl)phenyl]-3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-12-amine
CID 158282527
N-dibenzofuran-4-yl-N-dibenzothiophen-4-yl-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine;N,N-di(dibenzofuran-3-yl)-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine;N,N-di(dibenzofuran-4-yl)-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine
CID 164997940
N-(1-phenyldibenzothiophen-4-yl)-N-(4-phenylphenyl)dibenzofuran-3-amine
CID 171434983
7-N-dibenzofuran-4-yl-7-N,19-N,19-N-tri(dibenzothiophen-4-yl)-10,16-dioxahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4(9),5,7,12,14,17(22),18,20,23-undecaene-7,19-diamine
CID 164799654
12-bromo-3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaene
CID 167303441
N,N-di(dibenzothiophen-3-yl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-amine
CID 158563852
N-(3-dibenzofuran-3-ylphenyl)-N-(4-dibenzofuran-3-ylphenyl)dibenzothiophen-4-amine
CID 164955404
N-[3-[3-[dibenzofuran-3-yl(dibenzothiophen-4-yl)amino]phenyl]phenyl]-N-[3-(4-phenylphenyl)phenyl]dibenzofuran-3-amine
CID 167086280
N-dibenzothiophen-4-yl-N-phenyl-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-amine
CID 146494386
N,N-di(dibenzofuran-3-yl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-amine;N,N-di(dibenzothiophen-3-yl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-amine;N-(7-phenyldibenzofuran-3-yl)-N-(4-phenylphenyl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-amine
CID 158563850
N-dibenzofuran-1-yl-N-naphthalen-2-yl-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-amine
CID 167132525

Frequently Asked Questions

What is the IUPAC name of N,N-di(dibenzofuran-3-yl)-3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-12-amine?
The IUPAC name of N,N-di(dibenzofuran-3-yl)-3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-12-amine (CID 159799442) is N,N-di(dibenzofuran-3-yl)-3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-12-amine.
What is the SMILES notation for N,N-di(dibenzofuran-3-yl)-3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-12-amine?
The canonical SMILES for N,N-di(dibenzofuran-3-yl)-3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-12-amine is c1ccc2c(c1)oc1cc(N(c3ccc4c(c3)oc3ccccc34)c3cc4c5ccccc5oc4c4sc5ccccc5c34)ccc12.
What is the InChIKey of N,N-di(dibenzofuran-3-yl)-3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-12-amine?
The InChIKey is LHIATTIXFRJDOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H23NO3S/c1-5-13-34-26(9-1)29-19-17-24(21-37(29)44-34)43(25-18-20-30-27-10-2-6-14-35(27)45-38(30)22-25)33-23-32-28-11-3-7-15-36(28)46-41(32)42-40(33)31-12-4-8-16-39(31)47-42/h1-23H.
What are the key properties of N,N-di(dibenzofuran-3-yl)-3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-12-amine?
N,N-di(dibenzofuran-3-yl)-3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-12-amine has a molecular weight of 621.72 g/mol, XLogP of 13.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-di(dibenzofuran-3-yl)-3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-12-amine is sourced from PubChem (CID 159799442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).