N-[3-(15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-yl)phenyl]-N-dibenzothiophen-3-yldibenzothiophen-3-amine

C44H26N2S2 — CID 126683194

IUPACN-[3-(15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-yl)phenyl]-N-dibenzothiophen-3-yldibenzothiophen-3-amine
SMILESc1cc(N(c2ccc3c(c2)sc2ccccc23)c2ccc3c(c2)sc2ccccc23)cc(-n2c3cccc4ccc5cccc2c5c43)c1
InChIInChI=1S/C44H26N2S2/c1-3-16-39-33(12-1)35-22-20-31(25-41(35)47-39)45(32-21-23-36-34-13-2-4-17-40(34)48-42(36)26-32)29-10-7-11-30(24-29)46-37-14-5-8-27-18-19-28-9-6-15-38(46)44(28)43(27)37/h1-26H
InChIKeyQAHRVNSHVLGWFQ-UHFFFAOYSA-N
MW646.84 g/mol
LogP13.58
Rot. Bonds4

About N-[3-(15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-yl)phenyl]-N-dibenzothiophen-3-yldibenzothiophen-3-amine

N-[3-(15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-yl)phenyl]-N-dibenzothiophen-3-yldibenzothiophen-3-amine (PubChem CID 126683194) has the molecular formula C44H26N2S2 and a molecular weight of 646.84 g/mol. Its IUPAC name is N-[3-(15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-yl)phenyl]-N-dibenzothiophen-3-yldibenzothiophen-3-amine.

Molecular Properties

Compound NameN-[3-(15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-yl)phenyl]-N-dibenzothiophen-3-yldibenzothiophen-3-amine
PubChem CID126683194
Molecular FormulaC44H26N2S2
Molecular Weight646.84 g/mol
Exact Mass646.15
IUPAC NameN-[3-(15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-yl)phenyl]-N-dibenzothiophen-3-yldibenzothiophen-3-amine
SMILESc1cc(N(c2ccc3c(c2)sc2ccccc23)c2ccc3c(c2)sc2ccccc23)cc(-n2c3cccc4ccc5cccc2c5c43)c1
InChIInChI=1S/C44H26N2S2/c1-3-16-39-33(12-1)35-22-20-31(25-41(35)47-39)45(32-21-23-36-34-13-2-4-17-40(34)48-42(36)26-32)29-10-7-11-30(24-29)46-37-14-5-8-27-18-19-28-9-6-15-38(46)44(28)43(27)37/h1-26H
InChIKeyQAHRVNSHVLGWFQ-UHFFFAOYSA-N
XLogP13.58
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.84
LogP ≤ 513.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

10-N-dibenzothiophen-3-yl-3-N,3-N,10-N,15-tetraphenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3,10-diamine
CID 90125614
N-[3-(3-carbazol-9-ylphenyl)phenyl]-N-phenyldibenzothiophen-3-amine
CID 167086981
N,N-diphenyl-7-[3-(N-phenylanilino)phenyl]-[1]benzothiolo[2,3-b]carbazol-9-amine
CID 90050702
N-chrysen-3-yl-N-dibenzothiophen-3-yl-9-phenylcarbazol-2-amine
CID 170138584
3-carbazol-9-yl-N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(4-naphthalen-2-ylphenyl)phenyl]aniline
CID 146578915
3-([1]benzothiolo[2,3-b]carbazol-7-yl)-N-(4-naphthalen-2-ylphenyl)-N-phenylaniline
CID 135164596
2-N,8-N-diphenyl-2-N,8-N-bis(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)dibenzothiophene-2,8-diamine
CID 90249633
N-chrysen-1-yl-N-dibenzothiophen-3-yl-9-phenylcarbazol-2-amine
CID 170138992
N-phenyl-N-[3-(9-thia-17-azaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaen-17-yl)phenyl]phenanthren-2-amine
CID 165022485
N,N-diphenyl-11-[3-(N-phenylanilino)phenyl]-[1]benzothiolo[3,2-b]carbazol-8-amine
CID 90050805
N-dibenzothiophen-3-yl-7-phenyl-N-(4-phenylphenyl)benzo[c]carbazol-10-amine
CID 166847666
2-N,2-N-di(dibenzothiophen-3-yl)-9-naphthalen-2-yl-4-N,4-N-diphenylcarbazole-2,4-diamine
CID 154965730

Frequently Asked Questions

What is the IUPAC name of N-[3-(15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-yl)phenyl]-N-dibenzothiophen-3-yldibenzothiophen-3-amine?
The IUPAC name of N-[3-(15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-yl)phenyl]-N-dibenzothiophen-3-yldibenzothiophen-3-amine (CID 126683194) is N-[3-(15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-yl)phenyl]-N-dibenzothiophen-3-yldibenzothiophen-3-amine.
What is the SMILES notation for N-[3-(15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-yl)phenyl]-N-dibenzothiophen-3-yldibenzothiophen-3-amine?
The canonical SMILES for N-[3-(15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-yl)phenyl]-N-dibenzothiophen-3-yldibenzothiophen-3-amine is c1cc(N(c2ccc3c(c2)sc2ccccc23)c2ccc3c(c2)sc2ccccc23)cc(-n2c3cccc4ccc5cccc2c5c43)c1.
What is the InChIKey of N-[3-(15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-yl)phenyl]-N-dibenzothiophen-3-yldibenzothiophen-3-amine?
The InChIKey is QAHRVNSHVLGWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N2S2/c1-3-16-39-33(12-1)35-22-20-31(25-41(35)47-39)45(32-21-23-36-34-13-2-4-17-40(34)48-42(36)26-32)29-10-7-11-30(24-29)46-37-14-5-8-27-18-19-28-9-6-15-38(46)44(28)43(27)37/h1-26H.
What are the key properties of N-[3-(15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-yl)phenyl]-N-dibenzothiophen-3-yldibenzothiophen-3-amine?
N-[3-(15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-yl)phenyl]-N-dibenzothiophen-3-yldibenzothiophen-3-amine has a molecular weight of 646.84 g/mol, XLogP of 13.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-yl)phenyl]-N-dibenzothiophen-3-yldibenzothiophen-3-amine is sourced from PubChem (CID 126683194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).