N-(4-benzo[c]phenanthren-2-ylphenyl)-N-dibenzothiophen-4-yldibenzofuran-2-amine

C48H29NOS — CID 167182355

IUPACN-(4-benzo[c]phenanthren-2-ylphenyl)-N-dibenzothiophen-4-yldibenzofuran-2-amine
SMILESc1ccc2c(c1)ccc1ccc3ccc(-c4ccc(N(c5ccc6oc7ccccc7c6c5)c5cccc6c5sc5ccccc56)cc4)cc3c12
InChIInChI=1S/C48H29NOS/c1-2-9-37-31(8-1)16-19-33-20-17-32-18-21-34(28-41(32)47(33)37)30-22-24-35(25-23-30)49(36-26-27-45-42(29-36)38-10-3-5-14-44(38)50-45)43-13-7-12-40-39-11-4-6-15-46(39)51-48(40)43/h1-29H
InChIKeyONSNZWXBUUAGTK-UHFFFAOYSA-N
MW667.83 g/mol
LogP14.55
Rot. Bonds4

About N-(4-benzo[c]phenanthren-2-ylphenyl)-N-dibenzothiophen-4-yldibenzofuran-2-amine

N-(4-benzo[c]phenanthren-2-ylphenyl)-N-dibenzothiophen-4-yldibenzofuran-2-amine (PubChem CID 167182355) has the molecular formula C48H29NOS and a molecular weight of 667.83 g/mol. Its IUPAC name is N-(4-benzo[c]phenanthren-2-ylphenyl)-N-dibenzothiophen-4-yldibenzofuran-2-amine.

Molecular Properties

Compound NameN-(4-benzo[c]phenanthren-2-ylphenyl)-N-dibenzothiophen-4-yldibenzofuran-2-amine
PubChem CID167182355
Molecular FormulaC48H29NOS
Molecular Weight667.83 g/mol
Exact Mass667.20
IUPAC NameN-(4-benzo[c]phenanthren-2-ylphenyl)-N-dibenzothiophen-4-yldibenzofuran-2-amine
SMILESc1ccc2c(c1)ccc1ccc3ccc(-c4ccc(N(c5ccc6oc7ccccc7c6c5)c5cccc6c5sc5ccccc56)cc4)cc3c12
InChIInChI=1S/C48H29NOS/c1-2-9-37-31(8-1)16-19-33-20-17-32-18-21-34(28-41(32)47(33)37)30-22-24-35(25-23-30)49(36-26-27-45-42(29-36)38-10-3-5-14-44(38)50-45)43-13-7-12-40-39-11-4-6-15-46(39)51-48(40)43/h1-29H
InChIKeyONSNZWXBUUAGTK-UHFFFAOYSA-N
XLogP14.55
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.83
LogP ≤ 514.55
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-(4-naphtho[2,1-b][1]benzofuran-2-ylphenyl)-N-phenyldibenzothiophen-4-amine
CID 170031914
N-dibenzothiophen-4-yl-N-(7-phenylphenanthren-2-yl)dibenzofuran-2-amine
CID 163425297
7-dibenzofuran-2-yl-N-dibenzothiophen-4-yl-N-(4-naphthalen-1-ylphenyl)dibenzothiophen-4-amine
CID 138718857
N-[4-(9-oxa-17-thiahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),18,20,22-undecaen-5-yl)phenyl]-N-phenanthren-2-yldibenzothiophen-4-amine
CID 149005427
N-(3-dibenzofuran-3-ylphenyl)-N-(4-dibenzofuran-3-ylphenyl)dibenzothiophen-4-amine
CID 164955404
N,N-bis(4-dibenzofuran-2-ylphenyl)phenanthren-4-amine;N,N-bis(4-dibenzofuran-4-ylphenyl)phenanthren-4-amine;N,N-bis(4-dibenzothiophen-4-ylphenyl)phenanthren-4-amine
CID 160723829
N-dibenzofuran-2-yl-N-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-19-yl)dibenzofuran-3-amine;N-dibenzofuran-3-yl-N-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-19-yl)dibenzofuran-3-amine;N-dibenzothiophen-4-yl-N-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-19-yl)dibenzofuran-3-amine
CID 161110805
N-(4-phenanthren-3-ylphenyl)-N-(4-phenylphenyl)-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-4-amine
CID 164979745
N-(4-dibenzofuran-2-ylphenyl)-N-(2-naphtho[2,3-b][1]benzofuran-2-ylphenyl)dibenzothiophen-4-amine
CID 174291189
N-[3-[3-[dibenzofuran-3-yl(dibenzothiophen-4-yl)amino]phenyl]phenyl]-N-[3-(4-phenylphenyl)phenyl]dibenzofuran-3-amine
CID 167086280
7-N-dibenzofuran-3-yl-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine;7-N-dibenzothiophen-3-yl-2-N-(4-naphthalen-1-ylphenyl)-2-N-phenyl-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine;7-N-dibenzothiophen-4-yl-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine
CID 167608369
N-[4-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl)phenyl]-N-(3-phenylphenyl)dibenzothiophen-4-amine
CID 174322209

Frequently Asked Questions

What is the IUPAC name of N-(4-benzo[c]phenanthren-2-ylphenyl)-N-dibenzothiophen-4-yldibenzofuran-2-amine?
The IUPAC name of N-(4-benzo[c]phenanthren-2-ylphenyl)-N-dibenzothiophen-4-yldibenzofuran-2-amine (CID 167182355) is N-(4-benzo[c]phenanthren-2-ylphenyl)-N-dibenzothiophen-4-yldibenzofuran-2-amine.
What is the SMILES notation for N-(4-benzo[c]phenanthren-2-ylphenyl)-N-dibenzothiophen-4-yldibenzofuran-2-amine?
The canonical SMILES for N-(4-benzo[c]phenanthren-2-ylphenyl)-N-dibenzothiophen-4-yldibenzofuran-2-amine is c1ccc2c(c1)ccc1ccc3ccc(-c4ccc(N(c5ccc6oc7ccccc7c6c5)c5cccc6c5sc5ccccc56)cc4)cc3c12.
What is the InChIKey of N-(4-benzo[c]phenanthren-2-ylphenyl)-N-dibenzothiophen-4-yldibenzofuran-2-amine?
The InChIKey is ONSNZWXBUUAGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H29NOS/c1-2-9-37-31(8-1)16-19-33-20-17-32-18-21-34(28-41(32)47(33)37)30-22-24-35(25-23-30)49(36-26-27-45-42(29-36)38-10-3-5-14-44(38)50-45)43-13-7-12-40-39-11-4-6-15-46(39)51-48(40)43/h1-29H.
What are the key properties of N-(4-benzo[c]phenanthren-2-ylphenyl)-N-dibenzothiophen-4-yldibenzofuran-2-amine?
N-(4-benzo[c]phenanthren-2-ylphenyl)-N-dibenzothiophen-4-yldibenzofuran-2-amine has a molecular weight of 667.83 g/mol, XLogP of 14.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-benzo[c]phenanthren-2-ylphenyl)-N-dibenzothiophen-4-yldibenzofuran-2-amine is sourced from PubChem (CID 167182355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).