N-dibenzothiophen-3-yl-N-[4-(4-methylcyclohexa-1,5-dien-1-yl)phenyl]-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-17-amine

C45H31NOS — CID 163796768

IUPACN-dibenzothiophen-3-yl-N-[4-(4-methylcyclohexa-1,5-dien-1-yl)phenyl]-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-17-amine
SMILESCC1C=CC(c2ccc(N(c3ccc4c(ccc5cc6c(cc54)oc4ccccc46)c3)c3ccc4c(c3)sc3ccccc34)cc2)=CC1
InChIInChI=1S/C45H31NOS/c1-28-10-12-29(13-11-28)30-16-18-33(19-17-30)46(35-21-23-39-38-7-3-5-9-44(38)48-45(39)26-35)34-20-22-36-31(24-34)14-15-32-25-41-37-6-2-4-8-42(37)47-43(41)27-40(32)36/h2-10,12-28H,11H2,1H3
InChIKeyNBMGZERIXMMFER-UHFFFAOYSA-N
MW633.82 g/mol
LogP13.71
Rot. Bonds4

About N-dibenzothiophen-3-yl-N-[4-(4-methylcyclohexa-1,5-dien-1-yl)phenyl]-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-17-amine

N-dibenzothiophen-3-yl-N-[4-(4-methylcyclohexa-1,5-dien-1-yl)phenyl]-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-17-amine (PubChem CID 163796768) has the molecular formula C45H31NOS and a molecular weight of 633.82 g/mol. Its IUPAC name is N-dibenzothiophen-3-yl-N-[4-(4-methylcyclohexa-1,5-dien-1-yl)phenyl]-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-17-amine.

Molecular Properties

Compound NameN-dibenzothiophen-3-yl-N-[4-(4-methylcyclohexa-1,5-dien-1-yl)phenyl]-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-17-amine
PubChem CID163796768
Molecular FormulaC45H31NOS
Molecular Weight633.82 g/mol
Exact Mass633.21
IUPAC NameN-dibenzothiophen-3-yl-N-[4-(4-methylcyclohexa-1,5-dien-1-yl)phenyl]-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-17-amine
SMILESCC1C=CC(c2ccc(N(c3ccc4c(ccc5cc6c(cc54)oc4ccccc46)c3)c3ccc4c(c3)sc3ccccc34)cc2)=CC1
InChIInChI=1S/C45H31NOS/c1-28-10-12-29(13-11-28)30-16-18-33(19-17-30)46(35-21-23-39-38-7-3-5-9-44(38)48-45(39)26-35)34-20-22-36-31(24-34)14-15-32-25-41-37-6-2-4-8-42(37)47-43(41)27-40(32)36/h2-10,12-28H,11H2,1H3
InChIKeyNBMGZERIXMMFER-UHFFFAOYSA-N
XLogP13.71
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.82
LogP ≤ 513.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-dibenzothiophen-3-yl-N-[4-(4-methylcyclohexa-1,5-dien-1-yl)phenyl]-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-17-amine with MolForge

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Related Compounds

3-N-dibenzothiophen-3-yl-3-N-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-17-yl)-1-N,1-N-diphenylbenzene-1,3-diamine
CID 159064686
N-dibenzothiophen-3-yl-N-phenyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-18-amine
CID 170779092
7-N-dibenzofuran-3-yl-2-N-dibenzothiophen-3-yl-2-N,7-N-diphenylnaphthalene-2,7-diamine
CID 166917120
N-(4-chrysen-2-ylphenyl)-N-dibenzothiophen-3-yldibenzofuran-3-amine
CID 170137660
N-dibenzothiophen-3-yl-N-naphtho[2,1-b][1]benzothiol-3-yldibenzofuran-2-amine
CID 170040034
N-benzo[g]phenanthren-3-yl-N-dibenzothiophen-3-yldibenzofuran-3-amine
CID 167183946
N-(4-chrysen-6-ylphenyl)-N-dibenzothiophen-3-yldibenzofuran-2-amine
CID 170136902
7-N-dibenzothiophen-3-yl-2-N,7-N-diphenyl-2-N-(4-phenylphenyl)dibenzofuran-2,7-diamine;7-N-dibenzothiophen-3-yl-7-N-(4-naphthalen-2-ylphenyl)-3-N,3-N-diphenyldibenzofuran-3,7-diamine;7-N-dibenzothiophen-3-yl-2-N,2-N,7-N-triphenyldibenzofuran-2,7-diamine
CID 158872648
2-N-dibenzofuran-2-yl-2-N-dibenzothiophen-2-yl-7-N,7-N-diphenyldibenzothiophene-2,7-diamine;2-N-dibenzofuran-3-yl-2-N-(4-methylphenyl)-7-N,7-N-diphenyldibenzothiophene-2,7-diamine;2-N-dibenzothiophen-3-yl-2-N-(3-methylphenyl)-7-N,7-N-diphenyldibenzothiophene-2,7-diamine;2-N-dibenzothiophen-2-yl-2-N-phenanthren-2-yl-7-N,7-N-diphenyldibenzothiophene-2,7-diamine
CID 159492093
N-(7-dibenzofuran-4-ylphenanthren-2-yl)-N-(4-dibenzofuran-4-ylphenyl)dibenzothiophen-3-amine
CID 164966685
N-dibenzothiophen-2-yl-N-(4-naphtho[2,1-b][1]benzofuran-2-ylphenyl)dibenzothiophen-3-amine
CID 170031847
4-dibenzofuran-2-yl-N,N-bis(4-dibenzothiophen-2-ylphenyl)aniline;4-dibenzothiophen-2-yl-N,N-bis(4-dibenzothiophen-2-ylphenyl)aniline
CID 157275659

Frequently Asked Questions

What is the IUPAC name of N-dibenzothiophen-3-yl-N-[4-(4-methylcyclohexa-1,5-dien-1-yl)phenyl]-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-17-amine?
The IUPAC name of N-dibenzothiophen-3-yl-N-[4-(4-methylcyclohexa-1,5-dien-1-yl)phenyl]-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-17-amine (CID 163796768) is N-dibenzothiophen-3-yl-N-[4-(4-methylcyclohexa-1,5-dien-1-yl)phenyl]-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-17-amine.
What is the SMILES notation for N-dibenzothiophen-3-yl-N-[4-(4-methylcyclohexa-1,5-dien-1-yl)phenyl]-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-17-amine?
The canonical SMILES for N-dibenzothiophen-3-yl-N-[4-(4-methylcyclohexa-1,5-dien-1-yl)phenyl]-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-17-amine is CC1C=CC(c2ccc(N(c3ccc4c(ccc5cc6c(cc54)oc4ccccc46)c3)c3ccc4c(c3)sc3ccccc34)cc2)=CC1.
What is the InChIKey of N-dibenzothiophen-3-yl-N-[4-(4-methylcyclohexa-1,5-dien-1-yl)phenyl]-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-17-amine?
The InChIKey is NBMGZERIXMMFER-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H31NOS/c1-28-10-12-29(13-11-28)30-16-18-33(19-17-30)46(35-21-23-39-38-7-3-5-9-44(38)48-45(39)26-35)34-20-22-36-31(24-34)14-15-32-25-41-37-6-2-4-8-42(37)47-43(41)27-40(32)36/h2-10,12-28H,11H2,1H3.
What are the key properties of N-dibenzothiophen-3-yl-N-[4-(4-methylcyclohexa-1,5-dien-1-yl)phenyl]-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-17-amine?
N-dibenzothiophen-3-yl-N-[4-(4-methylcyclohexa-1,5-dien-1-yl)phenyl]-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-17-amine has a molecular weight of 633.82 g/mol, XLogP of 13.71, 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-[4-(4-methylcyclohexa-1,5-dien-1-yl)phenyl]-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-17-amine is sourced from PubChem (CID 163796768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).