12-[10-(4-isocyanophenyl)anthracen-9-yl]-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,15(20),18,21-nonaene

C42H28N2 — CID 140788232

IUPAC12-[10-(4-isocyanophenyl)anthracen-9-yl]-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,15(20),18,21-nonaene
SMILES[C-]#[N+]c1ccc(-c2c3ccccc3c(C3Nc4c(ccc5c4CCC=C5)-c4c3ccc3ccccc43)c3ccccc23)cc1
InChIInChI=1S/C42H28N2/c1-43-29-22-18-28(19-23-29)38-32-14-6-8-16-34(32)40(35-17-9-7-15-33(35)38)42-37-25-20-26-10-2-4-12-30(26)39(37)36-24-21-27-11-3-5-13-31(27)41(36)44-42/h2-4,6-12,14-25,42,44H,5,13H2
InChIKeyTZNUIYCQTIWQMN-UHFFFAOYSA-N
MW560.70 g/mol
LogP11.51
Rot. Bonds2

About 12-[10-(4-isocyanophenyl)anthracen-9-yl]-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,15(20),18,21-nonaene

12-[10-(4-isocyanophenyl)anthracen-9-yl]-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,15(20),18,21-nonaene (PubChem CID 140788232) has the molecular formula C42H28N2 and a molecular weight of 560.70 g/mol. Its IUPAC name is 12-[10-(4-isocyanophenyl)anthracen-9-yl]-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,15(20),18,21-nonaene.

Molecular Properties

Compound Name12-[10-(4-isocyanophenyl)anthracen-9-yl]-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,15(20),18,21-nonaene
PubChem CID140788232
Molecular FormulaC42H28N2
Molecular Weight560.70 g/mol
Exact Mass560.23
IUPAC Name12-[10-(4-isocyanophenyl)anthracen-9-yl]-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,15(20),18,21-nonaene
SMILES[C-]#[N+]c1ccc(-c2c3ccccc3c(C3Nc4c(ccc5c4CCC=C5)-c4c3ccc3ccccc43)c3ccccc23)cc1
InChIInChI=1S/C42H28N2/c1-43-29-22-18-28(19-23-29)38-32-14-6-8-16-34(32)40(35-17-9-7-15-33(35)38)42-37-25-20-26-10-2-4-12-30(26)39(37)36-24-21-27-11-3-5-13-31(27)41(36)44-42/h2-4,6-12,14-25,42,44H,5,13H2
InChIKeyTZNUIYCQTIWQMN-UHFFFAOYSA-N
XLogP11.51
TPSA16.39 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.70
LogP ≤ 511.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

9-[4-(7,8-dihydronaphthalen-1-yl)-3-phenylphenyl]-10-naphthalen-2-ylanthracene
CID 143300944
9-(3,4-dihydrophenanthren-9-yl)-10-(4-naphthalen-2-ylphenyl)anthracene
CID 152841086
CID 70890856
CID 70890856
9-[10-(3-phenanthren-1-ylphenyl)anthracen-9-yl]-1,10b-dihydrofluoranthene
CID 153307348
7-[4-[10-(2-phenylphenyl)anthracen-9-yl]phenyl]-1,2-dihydronaphtho[1,2-b][1]benzofuran
CID 155205865
9-[4-(2-cyclopentylnaphthalen-1-yl)phenyl]-10-naphthalen-2-ylanthracene
CID 59413180
2-[4-[1-(3-isocyanophenyl)naphthalen-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 140848174
9-phenyl-10-(4-phenyl-7,8-dihydronaphthalen-1-yl)anthracene
CID 145174557
(11Z)-16-bromotricyclo[8.6.0.02,7]hexadeca-1(10),2,4,6,8,11-hexaene
CID 89389483
9-phenyl-10-(4-phenyl-5,6-dihydronaphthalen-1-yl)anthracene
CID 164717350
(12S)-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-ol
CID 24766854
9-[4-[4-[4-(1,2-dihydroanthracen-9-yl)phenyl]-2,3-diphenylcyclopenta-1,3-dien-1-yl]phenyl]anthracene
CID 143850889

Frequently Asked Questions

What is the IUPAC name of 12-[10-(4-isocyanophenyl)anthracen-9-yl]-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,15(20),18,21-nonaene?
The IUPAC name of 12-[10-(4-isocyanophenyl)anthracen-9-yl]-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,15(20),18,21-nonaene (CID 140788232) is 12-[10-(4-isocyanophenyl)anthracen-9-yl]-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,15(20),18,21-nonaene.
What is the SMILES notation for 12-[10-(4-isocyanophenyl)anthracen-9-yl]-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,15(20),18,21-nonaene?
The canonical SMILES for 12-[10-(4-isocyanophenyl)anthracen-9-yl]-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,15(20),18,21-nonaene is [C-]#[N+]c1ccc(-c2c3ccccc3c(C3Nc4c(ccc5c4CCC=C5)-c4c3ccc3ccccc43)c3ccccc23)cc1.
What is the InChIKey of 12-[10-(4-isocyanophenyl)anthracen-9-yl]-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,15(20),18,21-nonaene?
The InChIKey is TZNUIYCQTIWQMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28N2/c1-43-29-22-18-28(19-23-29)38-32-14-6-8-16-34(32)40(35-17-9-7-15-33(35)38)42-37-25-20-26-10-2-4-12-30(26)39(37)36-24-21-27-11-3-5-13-31(27)41(36)44-42/h2-4,6-12,14-25,42,44H,5,13H2.
What are the key properties of 12-[10-(4-isocyanophenyl)anthracen-9-yl]-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,15(20),18,21-nonaene?
12-[10-(4-isocyanophenyl)anthracen-9-yl]-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,15(20),18,21-nonaene has a molecular weight of 560.70 g/mol, XLogP of 11.51, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[10-(4-isocyanophenyl)anthracen-9-yl]-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,15(20),18,21-nonaene is sourced from PubChem (CID 140788232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).