N-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-16-yl)phenyl]-N-phenanthren-9-yldibenzofuran-2-amine

C50H29NOS2 — CID 146647683

IUPACN-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-16-yl)phenyl]-N-phenanthren-9-yldibenzofuran-2-amine
SMILESc1ccc2c(c1)cc(N(c1ccc(-c3ccc4sc5c(ccc6sc7ccccc7c65)c4c3)cc1)c1ccc3oc4ccccc4c3c1)c1ccccc12
InChIInChI=1S/C50H29NOS2/c1-2-10-35-32(9-1)28-43(37-12-4-3-11-36(35)37)51(34-22-24-45-41(29-34)38-13-5-7-15-44(38)52-45)33-20-17-30(18-21-33)31-19-25-47-42(27-31)39-23-26-48-49(50(39)54-47)40-14-6-8-16-46(40)53-48/h1-29H
InChIKeyPVRZYKFXRBTOTN-UHFFFAOYSA-N
MW723.92 g/mol
LogP15.77
Rot. Bonds4

About N-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-16-yl)phenyl]-N-phenanthren-9-yldibenzofuran-2-amine

N-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-16-yl)phenyl]-N-phenanthren-9-yldibenzofuran-2-amine (PubChem CID 146647683) has the molecular formula C50H29NOS2 and a molecular weight of 723.92 g/mol. Its IUPAC name is N-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-16-yl)phenyl]-N-phenanthren-9-yldibenzofuran-2-amine.

Molecular Properties

Compound NameN-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-16-yl)phenyl]-N-phenanthren-9-yldibenzofuran-2-amine
PubChem CID146647683
Molecular FormulaC50H29NOS2
Molecular Weight723.92 g/mol
Exact Mass723.17
IUPAC NameN-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-16-yl)phenyl]-N-phenanthren-9-yldibenzofuran-2-amine
SMILESc1ccc2c(c1)cc(N(c1ccc(-c3ccc4sc5c(ccc6sc7ccccc7c65)c4c3)cc1)c1ccc3oc4ccccc4c3c1)c1ccccc12
InChIInChI=1S/C50H29NOS2/c1-2-10-35-32(9-1)28-43(37-12-4-3-11-36(35)37)51(34-22-24-45-41(29-34)38-13-5-7-15-44(38)52-45)33-20-17-30(18-21-33)31-19-25-47-42(27-31)39-23-26-48-49(50(39)54-47)40-14-6-8-16-46(40)53-48/h1-29H
InChIKeyPVRZYKFXRBTOTN-UHFFFAOYSA-N
XLogP15.77
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.92
LogP ≤ 515.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-16-yl)phenyl]-N-phenanthren-9-yldibenzofuran-2-amine with MolForge

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Related Compounds

N-phenanthren-9-yl-N-(4-phenylphenyl)dibenzofuran-2-amine;N-phenanthren-9-yl-N-(4-phenylphenyl)dibenzofuran-3-amine;N-phenanthren-9-yl-N-(4-phenylphenyl)dibenzothiophen-2-amine;N-phenanthren-9-yl-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 160677532
N-(4-dibenzofuran-2-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]phenanthren-9-amine
CID 88567900
N-phenanthren-9-yl-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]dibenzofuran-2-amine
CID 89295821
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-(4-benzo[c]phenanthren-2-ylphenyl)-N-dibenzothiophen-4-yldibenzofuran-2-amine
CID 167182355
N-[4-(4-dibenzofuran-2-ylphenyl)phenyl]-N-(4-naphthalen-2-ylphenyl)phenanthren-9-amine
CID 169157836
N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(9-naphthalen-2-ylcarbazol-3-yl)phenyl]phenanthren-9-amine;N-[4-(9-naphthalen-2-ylcarbazol-3-yl)phenyl]-N-triphenylen-2-yldibenzofuran-2-amine;N-[4-(9-naphthalen-2-ylcarbazol-3-yl)phenyl]-N-triphenylen-2-yldibenzofuran-4-amine;N-[4-(9-naphthalen-2-ylcarbazol-3-yl)phenyl]-N-triphenylen-2-yldibenzothiophen-4-amine
CID 159296592
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
N-dibenzothiophen-4-yl-N-(7-phenylphenanthren-2-yl)dibenzofuran-2-amine
CID 163425297
N-(4-dibenzothiophen-1-ylphenyl)-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]phenanthren-9-amine
CID 168805258
N-dibenzothiophen-1-yl-N-[4-[3-(6-phenylnaphtho[1,2-b][1]benzothiol-8-yl)triphenylen-2-yl]phenyl]dibenzofuran-2-amine
CID 177294548
N-naphtho[1,2-b][1]benzothiol-5-yl-N-phenyl-8-[4-(N-phenylanilino)phenyl]dibenzofuran-3-amine
CID 155172905

Frequently Asked Questions

What is the IUPAC name of N-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-16-yl)phenyl]-N-phenanthren-9-yldibenzofuran-2-amine?
The IUPAC name of N-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-16-yl)phenyl]-N-phenanthren-9-yldibenzofuran-2-amine (CID 146647683) is N-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-16-yl)phenyl]-N-phenanthren-9-yldibenzofuran-2-amine.
What is the SMILES notation for N-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-16-yl)phenyl]-N-phenanthren-9-yldibenzofuran-2-amine?
The canonical SMILES for N-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-16-yl)phenyl]-N-phenanthren-9-yldibenzofuran-2-amine is c1ccc2c(c1)cc(N(c1ccc(-c3ccc4sc5c(ccc6sc7ccccc7c65)c4c3)cc1)c1ccc3oc4ccccc4c3c1)c1ccccc12.
What is the InChIKey of N-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-16-yl)phenyl]-N-phenanthren-9-yldibenzofuran-2-amine?
The InChIKey is PVRZYKFXRBTOTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H29NOS2/c1-2-10-35-32(9-1)28-43(37-12-4-3-11-36(35)37)51(34-22-24-45-41(29-34)38-13-5-7-15-44(38)52-45)33-20-17-30(18-21-33)31-19-25-47-42(27-31)39-23-26-48-49(50(39)54-47)40-14-6-8-16-46(40)53-48/h1-29H.
What are the key properties of N-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-16-yl)phenyl]-N-phenanthren-9-yldibenzofuran-2-amine?
N-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-16-yl)phenyl]-N-phenanthren-9-yldibenzofuran-2-amine has a molecular weight of 723.92 g/mol, XLogP of 15.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-16-yl)phenyl]-N-phenanthren-9-yldibenzofuran-2-amine is sourced from PubChem (CID 146647683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).