N-dibenzothiophen-3-yl-N,18-diphenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-16-amine

C44H27NOS — CID 171433463

IUPACN-dibenzothiophen-3-yl-N,18-diphenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-16-amine
SMILESc1ccc(-c2cc(N(c3ccccc3)c3ccc4c(c3)sc3ccccc34)c3c(c2)oc2c4ccccc4c4ccccc4c23)cc1
InChIInChI=1S/C44H27NOS/c1-3-13-28(14-4-1)29-25-38(43-39(26-29)46-44-37-21-10-8-18-33(37)32-17-7-9-20-36(32)42(43)44)45(30-15-5-2-6-16-30)31-23-24-35-34-19-11-12-22-40(34)47-41(35)27-31/h1-27H
InChIKeyZQFMZJPFWXJDTF-UHFFFAOYSA-N
MW617.77 g/mol
LogP13.40
Rot. Bonds4

About N-dibenzothiophen-3-yl-N,18-diphenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-16-amine

N-dibenzothiophen-3-yl-N,18-diphenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-16-amine (PubChem CID 171433463) has the molecular formula C44H27NOS and a molecular weight of 617.77 g/mol. Its IUPAC name is N-dibenzothiophen-3-yl-N,18-diphenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-16-amine.

Molecular Properties

Compound NameN-dibenzothiophen-3-yl-N,18-diphenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-16-amine
PubChem CID171433463
Molecular FormulaC44H27NOS
Molecular Weight617.77 g/mol
Exact Mass617.18
IUPAC NameN-dibenzothiophen-3-yl-N,18-diphenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-16-amine
SMILESc1ccc(-c2cc(N(c3ccccc3)c3ccc4c(c3)sc3ccccc34)c3c(c2)oc2c4ccccc4c4ccccc4c23)cc1
InChIInChI=1S/C44H27NOS/c1-3-13-28(14-4-1)29-25-38(43-39(26-29)46-44-37-21-10-8-18-33(37)32-17-7-9-20-36(32)42(43)44)45(30-15-5-2-6-16-30)31-23-24-35-34-19-11-12-22-40(34)47-41(35)27-31/h1-27H
InChIKeyZQFMZJPFWXJDTF-UHFFFAOYSA-N
XLogP13.40
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.77
LogP ≤ 513.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,18-diphenyl-N-(4-phenylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-16-amine
CID 171433087
N-dibenzothiophen-3-yl-N,18-diphenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-17-amine
CID 171433480
N-dibenzothiophen-3-yl-N-[3-(4-phenylphenyl)phenyl]dibenzofuran-4-amine
CID 163957586
11-N-dibenzothiophen-3-yl-9-N,9-N-diphenyl-11-N-(4-phenylphenyl)naphtho[2,1-b][1]benzofuran-9,11-diamine
CID 166856034
3-N-dibenzothiophen-3-yl-3-N,6-N,6-N-triphenyldibenzofuran-3,6-diamine
CID 146574170
7-N-dibenzothiophen-3-yl-3-N,3-N-diphenyl-7-N-(4-phenylphenyl)dibenzofuran-3,7-diamine
CID 146573933
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-dibenzothiophen-3-yl-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 154031425
3-N-dibenzothiophen-3-yl-1-N,1-N,3-N,8-N,8-N-pentakis-phenyldibenzofuran-1,3,8-triamine
CID 155173000
N-dibenzothiophen-3-yl-N-[4-(3,5-diphenylphenyl)phenyl]naphtho[1,2-b][1]benzofuran-7-amine
CID 171737953
N-(2-dibenzofuran-4-yl-3-phenylphenyl)-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 170665863
3-N-dibenzothiophen-3-yl-3-N,6-N-diphenyl-6-N-(2-phenylphenyl)dibenzofuran-3,6-diamine
CID 146574174

Frequently Asked Questions

What is the IUPAC name of N-dibenzothiophen-3-yl-N,18-diphenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-16-amine?
The IUPAC name of N-dibenzothiophen-3-yl-N,18-diphenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-16-amine (CID 171433463) is N-dibenzothiophen-3-yl-N,18-diphenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-16-amine.
What is the SMILES notation for N-dibenzothiophen-3-yl-N,18-diphenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-16-amine?
The canonical SMILES for N-dibenzothiophen-3-yl-N,18-diphenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-16-amine is c1ccc(-c2cc(N(c3ccccc3)c3ccc4c(c3)sc3ccccc34)c3c(c2)oc2c4ccccc4c4ccccc4c23)cc1.
What is the InChIKey of N-dibenzothiophen-3-yl-N,18-diphenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-16-amine?
The InChIKey is ZQFMZJPFWXJDTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27NOS/c1-3-13-28(14-4-1)29-25-38(43-39(26-29)46-44-37-21-10-8-18-33(37)32-17-7-9-20-36(32)42(43)44)45(30-15-5-2-6-16-30)31-23-24-35-34-19-11-12-22-40(34)47-41(35)27-31/h1-27H.
What are the key properties of N-dibenzothiophen-3-yl-N,18-diphenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-16-amine?
N-dibenzothiophen-3-yl-N,18-diphenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-16-amine has a molecular weight of 617.77 g/mol, XLogP of 13.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-dibenzothiophen-3-yl-N,18-diphenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-16-amine is sourced from PubChem (CID 171433463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).