N-[4-(12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-N-naphthalen-2-yldibenzothiophen-2-amine

C48H30N2S — CID 129134063

IUPACN-[4-(12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-N-naphthalen-2-yldibenzothiophen-2-amine
SMILESc1ccc2cc(N(c3ccc(N4c5ccc6ccccc6c5-c5cccc6cccc4c56)cc3)c3ccc4sc5ccccc5c4c3)ccc2c1
InChIInChI=1S/C48H30N2S/c1-2-11-34-29-37(21-19-31(34)9-1)49(38-26-28-46-42(30-38)40-15-5-6-18-45(40)51-46)35-22-24-36(25-23-35)50-43-17-8-13-33-12-7-16-41(47(33)43)48-39-14-4-3-10-32(39)20-27-44(48)50/h1-30H
InChIKeyMLZAEHAUIPHJKL-UHFFFAOYSA-N
MW666.85 g/mol
LogP14.43
Rot. Bonds4

About N-[4-(12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-N-naphthalen-2-yldibenzothiophen-2-amine

N-[4-(12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-N-naphthalen-2-yldibenzothiophen-2-amine (PubChem CID 129134063) has the molecular formula C48H30N2S and a molecular weight of 666.85 g/mol. Its IUPAC name is N-[4-(12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-N-naphthalen-2-yldibenzothiophen-2-amine.

Molecular Properties

Compound NameN-[4-(12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-N-naphthalen-2-yldibenzothiophen-2-amine
PubChem CID129134063
Molecular FormulaC48H30N2S
Molecular Weight666.85 g/mol
Exact Mass666.21
IUPAC NameN-[4-(12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-N-naphthalen-2-yldibenzothiophen-2-amine
SMILESc1ccc2cc(N(c3ccc(N4c5ccc6ccccc6c5-c5cccc6cccc4c56)cc3)c3ccc4sc5ccccc5c4c3)ccc2c1
InChIInChI=1S/C48H30N2S/c1-2-11-34-29-37(21-19-31(34)9-1)49(38-26-28-46-42(30-38)40-15-5-6-18-45(40)51-46)35-22-24-36(25-23-35)50-43-17-8-13-33-12-7-16-41(47(33)43)48-39-14-4-3-10-32(39)20-27-44(48)50/h1-30H
InChIKeyMLZAEHAUIPHJKL-UHFFFAOYSA-N
XLogP14.43
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.85
LogP ≤ 514.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-[4-(12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-N-naphthalen-2-yldibenzothiophen-2-amine with MolForge

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Related Compounds

N-[4-(12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-N-(3-phenylphenyl)naphthalen-2-amine
CID 129134061
N-[4-[4-(12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 129133944
4-[4-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)phenyl]-N-(4-dibenzothiophen-2-ylphenyl)-N-phenylaniline
CID 129134093
12-[4-(4-dibenzofuran-2-yl-6-dibenzothiophen-2-yl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene
CID 155788914
1-N-dibenzothiophen-2-yl-3-N-dibenzothiophen-3-yl-1-N,3-N-diphenyl-5-[8-(4-phenylphenyl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-5-yl]benzene-1,3-diamine
CID 118532807
N-dibenzothiophen-2-yl-21-naphthalen-2-yl-N,2,15-triphenyl-2,15,21-triazapentacyclo[14.3.1.17,10.03,8.09,14]henicosa-1(20),3,5,7,9,11,13,16,18-nonaen-18-amine
CID 139380043
7-N-dibenzothiophen-3-yl-2-N,2-N-dinaphthalen-2-yl-7-N-phenyldibenzothiophene-2,7-diamine
CID 134553264
N-naphthalen-2-yl-N-[4-(3-phenylphenyl)phenyl]dibenzothiophen-2-amine
CID 118405870
N-[4-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)phenyl]-N-naphthalen-1-yldibenzothiophen-4-amine
CID 129133838
N-naphthalen-2-yl-N-[6-(4-naphthalen-2-ylphenyl)naphthalen-2-yl]dibenzothiophen-2-amine
CID 174256490
N-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-N-(4-naphthalen-2-ylphenyl)dibenzothiophen-2-amine
CID 167413102
N-dibenzothiophen-2-yl-N-(4-naphthalen-1-ylphenyl)naphtho[2,1-b][1]benzothiol-2-amine
CID 170039130

Frequently Asked Questions

What is the IUPAC name of N-[4-(12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-N-naphthalen-2-yldibenzothiophen-2-amine?
The IUPAC name of N-[4-(12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-N-naphthalen-2-yldibenzothiophen-2-amine (CID 129134063) is N-[4-(12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-N-naphthalen-2-yldibenzothiophen-2-amine.
What is the SMILES notation for N-[4-(12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-N-naphthalen-2-yldibenzothiophen-2-amine?
The canonical SMILES for N-[4-(12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-N-naphthalen-2-yldibenzothiophen-2-amine is c1ccc2cc(N(c3ccc(N4c5ccc6ccccc6c5-c5cccc6cccc4c56)cc3)c3ccc4sc5ccccc5c4c3)ccc2c1.
What is the InChIKey of N-[4-(12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-N-naphthalen-2-yldibenzothiophen-2-amine?
The InChIKey is MLZAEHAUIPHJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30N2S/c1-2-11-34-29-37(21-19-31(34)9-1)49(38-26-28-46-42(30-38)40-15-5-6-18-45(40)51-46)35-22-24-36(25-23-35)50-43-17-8-13-33-12-7-16-41(47(33)43)48-39-14-4-3-10-32(39)20-27-44(48)50/h1-30H.
What are the key properties of N-[4-(12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-N-naphthalen-2-yldibenzothiophen-2-amine?
N-[4-(12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-N-naphthalen-2-yldibenzothiophen-2-amine has a molecular weight of 666.85 g/mol, XLogP of 14.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-N-naphthalen-2-yldibenzothiophen-2-amine is sourced from PubChem (CID 129134063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).